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| SMILES: | Clc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cc3CCC(=O)Nc3cc2)CC1 |
| InChI: | InChI=1/C22H24ClN3O4S/c23-19-4-2-1-3-17(19)14-24-22(28)15-9-11-26(12-10-15)31(29,30)18-6-7-20-16(13-18)5-8-21(27)25-20/h1-4,6-7,13,15H,5,8-12,14H2,(H,24,28)(H,25,27) |
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Potential Energy Epot(MMFF94)=39.9624 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.97 g/mol | logS: -4.54994 | SlogP: 3.20817 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.066439 | Sterimol/B1: 3.00783 | Sterimol/B2: 4.29912 | Sterimol/B3: 5.70349 | |||
| Sterimol/B4: 6.05468 | Sterimol/L: 20.5998 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.961 | Positive charged surface: 405.838 | Negative charged surface: 307.123 | Volume: 404.875 | |||
| Hydrophobic surface: 549.155 | Hydrophilic surface: 163.806 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.