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| SMILES: | S(Cc1ccccc1[N+](=O)[O-])CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)N CC(=O)[O-] |
| InChI: | InChI=1/C17H22N4O8S/c18-11(17(26)27)5-6-14(22)20-12(16(25)19-7-15(23)24)9-30-8-10-3-1-2-4-13(10)21(28)29/h1-4,11-12H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-1/t11-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=77.1248 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: 0.0768549 | Sterimol/B1: 2.5342 | Sterimol/B2: 2.67729 | Sterimol/B3: 5.84365 | |||
| Sterimol/B4: 12.9052 | Sterimol/L: 17.152 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.4 | Positive charged surface: 376.705 | Negative charged surface: 349.695 | Volume: 376.125 | |||
| Hydrophobic surface: 316.281 | Hydrophilic surface: 410.119 | |||||
| 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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