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| SMILES: | Clc1ccc(Cl)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NC1CCCC1 |
| InChI: | InChI=1/C21H24Cl2N2O3S/c22-17-10-11-19(23)20(14-17)29(27,28)25(13-12-16-6-2-1-3-7-16)15-21(26)24-18-8-4-5-9-18/h1-3,6-7,10-11,14,18H,4-5,8-9,12-13,15H2,(H,24,26) |
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Potential Energy Epot(MMFF94)=71.8472 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 455.406 g/mol | logS: -5.72488 | SlogP: 4.28557 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114461 | Sterimol/B1: 2.57201 | Sterimol/B2: 3.17852 | Sterimol/B3: 6.10403 | |||
| Sterimol/B4: 10.3721 | Sterimol/L: 16.2618 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.334 | Positive charged surface: 362.913 | Negative charged surface: 315.421 | Volume: 404.25 | |||
| Hydrophobic surface: 602.748 | Hydrophilic surface: 75.586 | |||||
| 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.