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 |