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| SMILES: | S(Cc1cc([N+](=O)[O-])ccc1)CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O )NCC(=O)[O-] |
| InChI: | InChI=1/C17H22N4O8S/c18-12(17(26)27)4-5-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-2-1-3-11(6-10)21(28)29/h1-3,6,12-13H,4-5,7-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-1/t12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=73.0403 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.441 g/mol | logS: -3.74893 | SlogP: -3.4141 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0994048 | Sterimol/B1: 2.86463 | Sterimol/B2: 5.46926 | Sterimol/B3: 6.31967 | |||
| Sterimol/B4: 9.70936 | Sterimol/L: 16.867 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 732.132 | Positive charged surface: 383.828 | Negative charged surface: 348.303 | Volume: 377.125 | |||
| Hydrophobic surface: 313.554 | Hydrophilic surface: 418.578 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 1 | |||
| 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: 0 | ||||
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