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| SMILES: | S1CC(NC(=O)C1CC(=O)Nc1cc([N+](=O)[O-])ccc1OC)C(=O)[O-] |
| InChI: | InChI=1/C14H15N3O7S/c1-24-10-3-2-7(17(22)23)4-8(10)15-12(18)5-11-13(19)16-9(6-25-11)14(20)21/h2-4,9,11H,5-6H2,1H3,(H,15,18)(H,16,19)(H,20,21)/p-1/t9-,11+/m1/s1 |
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Potential Energy Epot(MMFF94)=83.432 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 368.346 g/mol | logS: -3.87908 | SlogP: -0.7179 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0577184 | Sterimol/B1: 2.33117 | Sterimol/B2: 4.07543 | Sterimol/B3: 4.34521 | |||
| Sterimol/B4: 9.00805 | Sterimol/L: 16.6435 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.661 | Positive charged surface: 296.173 | Negative charged surface: 280.488 | Volume: 298.625 | |||
| Hydrophobic surface: 274.149 | Hydrophilic surface: 302.512 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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