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| SMILES: | S(=O)(=O)(C(CO)(C)C)C1NC(=O)C1NC(=O)C(Oc1ccccc1[N+](=O)[O-]) (C)C |
| InChI: | InChI=1/C17H23N3O8S/c1-16(2,9-21)29(26,27)14-12(13(22)19-14)18-15(23)17(3,4)28-11-8-6-5-7-10(11)20(24)25/h5-8,12,14,21H,9H2,1-4H3,(H,18,23)(H,19,22)/t12-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=164.08 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.45 g/mol | logS: -3.81767 | SlogP: -0.1214 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.123787 | Sterimol/B1: 4.3093 | Sterimol/B2: 4.36364 | Sterimol/B3: 4.7696 | |||
| Sterimol/B4: 5.63744 | Sterimol/L: 17.318 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.649 | Positive charged surface: 316.629 | Negative charged surface: 281.678 | Volume: 358.75 | |||
| Hydrophobic surface: 320.898 | Hydrophilic surface: 300.751 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.