Table 1 Physiochemical properties of the most potent ligand (ZINC4085364) obtained from the docking study
pH range | Reference (pH 7) |
|---|---|
xlogP | −1.64 |
Apolar desolvation (kcal/mol) | −7.31 |
Polar desolvation (kcal/mol) | −66.16 |
H-bond donors | 1 |
H-bond acceptors | 8 |
Net charge | −1 |
tPSA (Å2) | 123 |
Molecular weight (g/mol) | 345.397 |
Rotatable bonds | 5 |
Popular name | (S)-2-((2S,5R)-3,3-dimethyl-4,4-dioxido-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamido)-4-methylpentanoic acid |
Molecular formula | C14H22N2O6S |