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| SMILES: | S1C(C)(C)C(NC1C1NC(=O)C(NC1=O)c1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C16H19N3O4S/c1-16(2)11(15(22)23)19-14(24-16)10-13(21)17-9(12(20)18-10)8-6-4-3-5-7-8/h3-7,9-11,14,19H,1-2H3,(H,17,21)(H,18,20)(H,22,23)/p-1/t9-,10+,11+,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=120.056 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.403 g/mol | logS: -3.55152 | SlogP: -1.0026 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.170069 | Sterimol/B1: 2.2645 | Sterimol/B2: 3.50164 | Sterimol/B3: 4.84014 | |||
| Sterimol/B4: 7.12741 | Sterimol/L: 13.9822 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 526.61 | Positive charged surface: 297.325 | Negative charged surface: 229.286 | Volume: 310 | |||
| Hydrophobic surface: 289.461 | Hydrophilic surface: 237.149 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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