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| SMILES: | Clc1ccccc1C(=O)Nc1sc2c(CCCC2)c1C(=O)NCCC |
| InChI: | InChI=1/C19H21ClN2O2S/c1-2-11-21-18(24)16-13-8-4-6-10-15(13)25-19(16)22-17(23)12-7-3-5-9-14(12)20/h3,5,7,9H,2,4,6,8,10-11H2,1H3,(H,21,24)(H,22,23) |
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Potential Energy Epot(MMFF94)=73.3494 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.908 g/mol | logS: -5.81809 | SlogP: 4.67234 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0453883 | Sterimol/B1: 2.14154 | Sterimol/B2: 2.61979 | Sterimol/B3: 4.1612 | |||
| Sterimol/B4: 11.7379 | Sterimol/L: 16.1567 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 636.596 | Positive charged surface: 383.688 | Negative charged surface: 252.908 | Volume: 345 | |||
| Hydrophobic surface: 553.899 | Hydrophilic surface: 82.697 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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.