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| SMILES: | SC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C21H24N2O4S/c1-14(21(26)27)22-19(24)17(12-15-8-4-2-5-9-15)23-20(25)18(28)13-16-10-6-3-7-11-16/h2-11,14,17-18,28H,12-13H2,1H3,(H,22,24)(H,23,25)(H,26,27)/p-1/t14-,17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=84.8953 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.491 g/mol | logS: -5.16638 | SlogP: 0.50954 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0635259 | Sterimol/B1: 2.15094 | Sterimol/B2: 3.47276 | Sterimol/B3: 3.88606 | |||
| Sterimol/B4: 10.4808 | Sterimol/L: 18.7484 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.284 | Positive charged surface: 361.745 | Negative charged surface: 322.54 | Volume: 385 | |||
| Hydrophobic surface: 493.516 | Hydrophilic surface: 190.768 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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