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| SMILES: | Clc1ccc(S(=O)(=O)N(Cc2cc(ccc2)C)CC(=O)NCC2OCCC2)cc1 |
| InChI: | InChI=1/C21H25ClN2O4S/c1-16-4-2-5-17(12-16)14-24(15-21(25)23-13-19-6-3-11-28-19)29(26,27)20-9-7-18(22)8-10-20/h2,4-5,7-10,12,19H,3,6,11,13-15H2,1H3,(H,23,25)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=77.3204 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 436.96 g/mol | logS: -5.14214 | SlogP: 3.40092 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0785002 | Sterimol/B1: 2.27953 | Sterimol/B2: 2.6301 | Sterimol/B3: 5.06366 | |||
| Sterimol/B4: 11.6824 | Sterimol/L: 17.9338 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.357 | Positive charged surface: 422.449 | Negative charged surface: 279.908 | Volume: 397.125 | |||
| Hydrophobic surface: 615.707 | Hydrophilic surface: 86.65 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.