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| SMILES: | Clc1cc(S(=O)(=O)N(C(C)c2ccccc2)CC(=O)NC2CCCC2)ccc1 |
| InChI: | InChI=1/C21H25ClN2O3S/c1-16(17-8-3-2-4-9-17)24(15-21(25)23-19-11-5-6-12-19)28(26,27)20-13-7-10-18(22)14-20/h2-4,7-10,13-14,16,19H,5-6,11-12,15H2,1H3,(H,23,25)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=109.141 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.961 g/mol | logS: -5.25633 | SlogP: 4.2462 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.133353 | Sterimol/B1: 2.30017 | Sterimol/B2: 5.387 | Sterimol/B3: 5.67465 | |||
| Sterimol/B4: 6.6854 | Sterimol/L: 17.34 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.483 | Positive charged surface: 364.838 | Negative charged surface: 283.645 | Volume: 384.125 | |||
| Hydrophobic surface: 558.373 | Hydrophilic surface: 90.11 | |||||
| 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.