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| SMILES: | S(=O)(=O)(N(CC(=O)NCc1ccccc1)C1CCCCC1)c1ccccc1C(F)(F)F |
| InChI: | InChI=1/C22H25F3N2O3S/c23-22(24,25)19-13-7-8-14-20(19)31(29,30)27(18-11-5-2-6-12-18)16-21(28)26-15-17-9-3-1-4-10-17/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15-16H2,(H,26,28) |
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Potential Energy Epot(MMFF94)=90.2447 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.513 g/mol | logS: -5.7666 | SlogP: 4.9231 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.167976 | Sterimol/B1: 3.87754 | Sterimol/B2: 5.14313 | Sterimol/B3: 6.28959 | |||
| Sterimol/B4: 7.03152 | Sterimol/L: 15.2985 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.355 | Positive charged surface: 374.218 | Negative charged surface: 295.137 | Volume: 397.125 | |||
| Hydrophobic surface: 521.473 | Hydrophilic surface: 147.882 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.