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| SMILES: | S1C2N(C(=O)C(NC(=O)C(S)Cc3ccccc3)CC1)C(CCC2)C(=O)[O-] |
| InChI: | InChI=1/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/p-1/t13-,14-,15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=80.5316 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.535 g/mol | logS: -4.88118 | SlogP: 0.60627 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0790427 | Sterimol/B1: 2.74977 | Sterimol/B2: 4.22064 | Sterimol/B3: 4.44355 | |||
| Sterimol/B4: 7.42038 | Sterimol/L: 16.6187 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.682 | Positive charged surface: 353.267 | Negative charged surface: 281.415 | Volume: 370.625 | |||
| Hydrophobic surface: 438.327 | Hydrophilic surface: 196.355 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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