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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+/m1/s1 |
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Potential Energy Epot(MMFF94)=75.9258 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: 0.0963027 | Sterimol/B1: 2.52403 | Sterimol/B2: 3.39093 | Sterimol/B3: 6.27183 | |||
| Sterimol/B4: 12.6453 | Sterimol/L: 17.3473 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.372 | Positive charged surface: 388.36 | Negative charged surface: 346.012 | Volume: 375.375 | |||
| Hydrophobic surface: 314.782 | Hydrophilic surface: 419.59 | |||||
| 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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