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| SMILES: | S(CCC(NC(=O)/C(/NC(=O)c1occc1)=C\c1ccc([N+](=O)[O-])cc1)C(=O )[O-])C |
| InChI: | InChI=1/C19H19N3O7S/c1-30-10-8-14(19(25)26)20-17(23)15(21-18(24)16-3-2-9-29-16)11-12-4-6-13(7-5-12)22(27)28/h2-7,9,11,14H,8,10H2,1H3,(H,20,23)(H,21,24)(H,25,26)/p-1/b15-11-/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=77.9866 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.433 g/mol | logS: -6.03459 | SlogP: 0.9465 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0643155 | Sterimol/B1: 3.50938 | Sterimol/B2: 3.73806 | Sterimol/B3: 5.99865 | |||
| Sterimol/B4: 8.25839 | Sterimol/L: 17.6547 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.894 | Positive charged surface: 313.869 | Negative charged surface: 374.024 | Volume: 374.375 | |||
| Hydrophobic surface: 431.775 | Hydrophilic surface: 256.119 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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