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| SMILES: | s1cccc1C(=O)NC(C(=O)[O-])C12CC3CC(C1)CC(C2)C3 |
| InChI: | InChI=1/C17H21NO3S/c19-15(13-2-1-3-22-13)18-14(16(20)21)17-7-10-4-11(8-17)6-12(5-10)9-17/h1-3,10-12,14H,4-9H2,(H,18,19)(H,20,21)/p-1/t10-,11+,12-,14-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=56.4025 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 318.417 g/mol | logS: -5.31169 | SlogP: 1.8128 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.172761 | Sterimol/B1: 3.23359 | Sterimol/B2: 3.87579 | Sterimol/B3: 4.14741 | |||
| Sterimol/B4: 6.60365 | Sterimol/L: 14.0788 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 507.943 | Positive charged surface: 295.232 | Negative charged surface: 212.71 | Volume: 294 | |||
| Hydrophobic surface: 407.9 | Hydrophilic surface: 100.043 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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