Table 5.
Molecular properties of the lead candidates obtained from OSIRIS property explorer
| Ligand names | Zinc Ids | MW | cLogP | cLogS | HBA | HBD | PSA | DL | nRotb |
|---|---|---|---|---|---|---|---|---|---|
| 3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione | ZINC04899565 | 349.4 | 1.5 | −3.3 | 6 | 4 | 94.2 | 4.4 | 4 |
| 1-[(3S)-3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]ethanone | ZINC49171024 | 310.4 | 2.3 | −2.4 | 6 | 1 | 75.0 | 5.2 | 3 |
MW: Molecular Weight; LogP: Logarithm of compound’s partition coefficient between n-octanol and water; LogS: Logarithm of a compound’s solubility measured in mol/liter; HBA: Number of hydrogen bond acceptors; HBD: Number of hydrogen bond donors; PSA: Topological Polar Surface Area; DL: Druglikeness score; nRotb: Number of rotatable bonds