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| SMILES: | Clc1ccc(S(=O)(=O)N(CC(=O)NC2CCCc3c2cccc3)C)cc1 |
| InChI: | InChI=1/C19H21ClN2O3S/c1-22(26(24,25)16-11-9-15(20)10-12-16)13-19(23)21-18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-12,18H,4,6,8,13H2,1H3,(H,21,23)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=67.197 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.907 g/mol | logS: -4.87406 | SlogP: 3.24977 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0860026 | Sterimol/B1: 2.18101 | Sterimol/B2: 3.06119 | Sterimol/B3: 5.54893 | |||
| Sterimol/B4: 7.92725 | Sterimol/L: 17.8168 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.599 | Positive charged surface: 352.26 | Negative charged surface: 269.339 | Volume: 354.25 | |||
| Hydrophobic surface: 545.594 | Hydrophilic surface: 76.005 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.