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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)=80.7676 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: 0.0965437 | Sterimol/B1: 2.1391 | Sterimol/B2: 5.15642 | Sterimol/B3: 6.41001 | |||
| Sterimol/B4: 6.60537 | Sterimol/L: 17.7546 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.482 | Positive charged surface: 424.12 | Negative charged surface: 252.362 | Volume: 380.625 | |||
| Hydrophobic surface: 548.712 | Hydrophilic surface: 127.77 | |||||
| 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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