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| SMILES: | Clc1ccc(S(=O)(=O)N(CC=C)CC(=O)NCCC=2CCCCC=2)cc1C(F)(F)F |
| InChI: | InChI=1/C20H24ClF3N2O3S/c1-2-12-26(14-19(27)25-11-10-15-6-4-3-5-7-15)30(28,29)16-8-9-18(21)17(13-16)20(22,23)24/h2,6,8-9,13H,1,3-5,7,10-12,14H2,(H,25,27) |
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Potential Energy Epot(MMFF94)=50.9126 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 464.936 g/mol | logS: -5.72543 | SlogP: 4.8537 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.037015 | Sterimol/B1: 2.097 | Sterimol/B2: 2.98458 | Sterimol/B3: 4.8121 | |||
| Sterimol/B4: 7.98699 | Sterimol/L: 20.5894 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.885 | Positive charged surface: 372.83 | Negative charged surface: 325.055 | Volume: 394.75 | |||
| Hydrophobic surface: 467.638 | Hydrophilic surface: 230.247 | |||||
| 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.