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| SMILES: | S1C(C)(C)C(NC1C(NC(=O)C([NH3+])c1ccc(O)cc1)C(=O)[O-])C(=O)[O -] |
| InChI: | InChI=1/C16H21N3O6S/c1-16(2)11(15(24)25)19-13(26-16)10(14(22)23)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,13,19-20H,17H2,1-2H3,(H,18,21)(H,22,23)(H,24,25)/p-1/t9-,10+,11+,13-/m1/s1 |
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Potential Energy Epot(MMFF94)=97.9395 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.417 g/mol | logS: -2.79142 | SlogP: -3.435 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.178242 | Sterimol/B1: 2.92325 | Sterimol/B2: 5.35861 | Sterimol/B3: 5.48529 | |||
| Sterimol/B4: 6.54978 | Sterimol/L: 12.9101 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.04 | Positive charged surface: 338.559 | Negative charged surface: 248.481 | Volume: 333.625 | |||
| Hydrophobic surface: 249.801 | Hydrophilic surface: 337.239 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 1 | |||
| 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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