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| SMILES: | Clc1ccc(S(=O)(=O)N2CCCC2C(OCC(=O)Nc2cc(ccc2)C)=O)cc1 |
| InChI: | InChI=1/C20H21ClN2O5S/c1-14-4-2-5-16(12-14)22-19(24)13-28-20(25)18-6-3-11-23(18)29(26,27)17-9-7-15(21)8-10-17/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,22,24)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=89.3238 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 436.916 g/mol | logS: -5.46363 | SlogP: 2.98342 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0510338 | Sterimol/B1: 3.66919 | Sterimol/B2: 4.40224 | Sterimol/B3: 4.77222 | |||
| Sterimol/B4: 6.03651 | Sterimol/L: 20.953 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.85 | Positive charged surface: 384.223 | Negative charged surface: 315.628 | Volume: 382.125 | |||
| Hydrophobic surface: 582.542 | Hydrophilic surface: 117.308 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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.