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| SMILES: | S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(=O)Nc1ccccc1C(=O)[O-] |
| InChI: | InChI=1/C20H22N2O5S/c1-14-9-10-15(13-18(14)28(26,27)22-11-5-2-6-12-22)19(23)21-17-8-4-3-7-16(17)20(24)25/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,21,23)(H,24,25)/p-1 |
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Potential Energy Epot(MMFF94)=34.2454 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.463 g/mol | logS: -4.4129 | SlogP: 1.78542 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0625714 | Sterimol/B1: 2.326 | Sterimol/B2: 3.97994 | Sterimol/B3: 4.53109 | |||
| Sterimol/B4: 8.57069 | Sterimol/L: 16.9811 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.798 | Positive charged surface: 343.223 | Negative charged surface: 277.575 | Volume: 360.25 | |||
| Hydrophobic surface: 457.078 | Hydrophilic surface: 163.72 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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