Table 2 Sulfonamides. A fragment of the sulfonamide descriptor database
№ | Descriptor | Sulfadiazine | Sulfadimidine | Sulfafurazole | ... | Sulfalen | Sulfaperin |
|---|---|---|---|---|---|---|---|
D1 | Number of atoms | 27.000 | 33.00 | 31.000 | ... | 31.000 | 30.000 |
D2 | Relative number of C atoms | 0.3704 | 0.363 | 0.354 | ... | 0.3548 | 0.366 |
D3 | Relative number of H atoms | 0.3704 | 0.424 | 0.419 | ... | 0.3871 | 0.400 |
D4 | Relative number of O atoms | 0.0741 | 0.0606 | 0.096 | ... | 0.096 | 0.066 |
D5 | Relative number of N atoms | 0.148 | 0.1212 | 0.096 | ... | 0.129 | 0.133 |
D6 | Relative number of S atoms | 0.037 | 0.0303 | 0.032 | ... | 0.032 | 0.0333 |
D7 | Number of single bonds | 16.000 | 24.000 | 26.000 | ... | 26.000 | 22.000 |
D8 | Relative number of single bonds | 0.571 | 0.7059 | 0.8125 | ... | 0.8125 | 0.709 |
D9 | Relative number of double bonds | 0.000 | 0.00 | 0.00 | ... | 0.00 | 0.00 |
D10 | Relative number of triple bonds | 0.000 | 0.00 | 0.00 | ... | 0.00 | 0.00 |
D11 | Number of aromatic bonds | 12.000 | 10.0000 | 6.000 | ... | 6.000 | 9.000 |
D12 | Relative number of aromatic bonds | 0.428 | 0.294 | 0.187 | ... | 0.1875 | 0.290 |
D13 | Relative number of rings | 0.0741 | 0.0606 | 0.0645 | ... | 0.064 | 0.066 |
D14 | Relative number of benzene rings | 0.00 | 0.0303 | 0.00 | ... | 0.00 | 0.033 |
D15 | Molecular weight | 250.275 | 278.328 | 267.30 | ... | 280.30 | 264.301 |
D16 | Relative molecular weight | 9.269 | 8.434 | 8.622 | ... | 9.042 | 8.8101 |
D17 | Gravitation index (all bonds) | 1980.80 | 1916.90 | 1874.9 | ... | 1960.3 | 1843.00 |
D18 | Gravitation index (all pairs) | 3794.10 | 4085.10 | 3758.2 | ... | 4159.3 | 3711.20 |
D19 | Cubic root of Gravitation index (all bonds) | 12.558 | 12.422 | 12.330 | ... | 12.515 | 12.260 |
D20 | Cubic root of Gravitation index (all pairs) | 15.596 | 15.985 | 15.547 | ... | 16.082 | 15.482 |
D21 | average molecular weight | 9.270 | 8.440 | 8.620 | ... | 9.0400 | 8.8100 |
D22 | sum of atomic van der Waals volumes | 17.880 | 21.080 | 19.590 | ... | 19.990 | 19.480 |
D23 | sum of atomic Sanderson electronegativities | 27.790 | 33.560 | 31.780 | ... | 32.000 | 30.670 |
D24 | sum of atomic polarizabilities | 18.860 | 22.390 | 20.840 | ... | 21.080 | 20.630 |
D25 | sum of Kier-Hall electrotopological states | 46.580 | 46.170 | 43.500 | ... | 49.830 | 41.830 |
D26 | mean atomic van der Waals volume | 0.660 | 0.6400 | 0.63000 | ... | 0.640 | 0.650 |
D27 | mean atomic Sanderson electronegativity | 1.030 | 1.020 | 1.0300 | ... | 1.030 | 1.020 |
D28 | mean atomic polarizability | 0.700 | 0.6800 | 0.67000 | ... | 0.680 | 0.690 |
D29 | mean electrotopological state | 2.740 | 2.4300 | 2.4200 | ... | 2.620 | 2.320 |
D30 | number of non-H atoms | 17.000 | 19.000 | 18.000 | ... | 19.000 | 18.000 |
… | ... | ... | ... | ... | ... | ... | … |
D2005 | HACA-2/sqrt(TMSA) [Zefirov] | 0.062 | 0.047 | 0.031 | ... | 0.034 | 0.0316 |