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| SMILES: | s1cccc1C([NH+]1CCOCC1)C(NC(=O)C(=O)NCc1ccc(F)cc1)C |
| InChI: | InChI=1/C20H24FN3O3S/c1-14(18(17-3-2-12-28-17)24-8-10-27-11-9-24)23-20(26)19(25)22-13-15-4-6-16(21)7-5-15/h2-7,12,14,18H,8-11,13H2,1H3,(H,22,25)(H,23,26)/p+1/t14-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=73.0578 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.502 g/mol | logS: -4.06532 | SlogP: 1.0264 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.155284 | Sterimol/B1: 2.21756 | Sterimol/B2: 2.49792 | Sterimol/B3: 7.11107 | |||
| Sterimol/B4: 7.96982 | Sterimol/L: 16.7804 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.72 | Positive charged surface: 432.874 | Negative charged surface: 226.846 | Volume: 380 | |||
| Hydrophobic surface: 552.356 | Hydrophilic surface: 107.364 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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