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| SMILES: | Brc1ccc(N(O)C(SCC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O)NCC(=O)[O- ])=O)cc1 |
| InChI: | InChI=1/C17H21BrN4O8S/c18-9-1-3-10(4-2-9)22(30)17(29)31-8-12(15(26)20-7-14(24)25)21-13(23)6-5-11(19)16(27)28/h1-4,11-12,30H,5-8,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/p-1/t11-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=72.1346 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 520.337 g/mol | logS: -4.13697 | SlogP: -3.0106 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0497945 | Sterimol/B1: 3.22334 | Sterimol/B2: 3.68647 | Sterimol/B3: 5.87816 | |||
| Sterimol/B4: 10.4521 | Sterimol/L: 19.6454 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 760.159 | Positive charged surface: 368.466 | Negative charged surface: 391.693 | Volume: 404.5 | |||
| Hydrophobic surface: 377.097 | Hydrophilic surface: 383.062 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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