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| SMILES: | S1CC(N(C=O)C1(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-] |
| InChI: | InChI=1/C18H21N3O4S/c1-18(2)21(10-22)15(9-26-18)16(23)20-14(17(24)25)7-11-8-19-13-6-4-3-5-12(11)13/h3-6,8,10,14-15,19H,7,9H2,1-2H3,(H,20,23)(H,24,25)/p-1/t14-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=57.9584 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 374.441 g/mol | logS: -3.95263 | SlogP: 0.25497 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.143924 | Sterimol/B1: 3.80074 | Sterimol/B2: 4.12309 | Sterimol/B3: 4.14693 | |||
| Sterimol/B4: 7.5799 | Sterimol/L: 14.3444 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 572.763 | Positive charged surface: 327.525 | Negative charged surface: 242.413 | Volume: 343.125 | |||
| Hydrophobic surface: 346.464 | Hydrophilic surface: 226.299 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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