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| SMILES: | S(=O)(=O)(N(C)c1ccc(OC)cc1)c1cc(ccc1)C(=O)NC1CCC(O)CC1 |
| InChI: | InChI=1/C21H26N2O5S/c1-23(17-8-12-19(28-2)13-9-17)29(26,27)20-5-3-4-15(14-20)21(25)22-16-6-10-18(24)11-7-16/h3-5,8-9,12-14,16,18,24H,6-7,10-11H2,1-2H3,(H,22,25)/t16-,18+ |
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Potential Energy Epot(MMFF94)=84.7909 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.514 g/mol | logS: -4.07219 | SlogP: 2.5536 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.050757 | Sterimol/B1: 2.34172 | Sterimol/B2: 3.34787 | Sterimol/B3: 5.1353 | |||
| Sterimol/B4: 7.75231 | Sterimol/L: 18.9085 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.033 | Positive charged surface: 445.869 | Negative charged surface: 233.164 | Volume: 387.375 | |||
| Hydrophobic surface: 531.675 | Hydrophilic surface: 147.358 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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.