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Table 1 Physiochemical properties of the most potent ligand (ZINC4085364) obtained from the docking study

From: Homology modeling and virtual screening approaches to identify potent inhibitors of VEB-1 β-lactamase

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