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| SMILES: | S(=O)(=O)(NC(C)c1ccccc1)c1ccc(OCC(=O)NC2CCCC2)cc1 |
| InChI: | InChI=1/C21H26N2O4S/c1-16(17-7-3-2-4-8-17)23-28(25,26)20-13-11-19(12-14-20)27-15-21(24)22-18-9-5-6-10-18/h2-4,7-8,11-14,16,18,23H,5-6,9-10,15H2,1H3,(H,22,24)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.5026 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.515 g/mol | logS: -4.49684 | SlogP: 3.2592 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0641298 | Sterimol/B1: 2.22277 | Sterimol/B2: 4.90886 | Sterimol/B3: 6.443 | |||
| Sterimol/B4: 6.63241 | Sterimol/L: 18.688 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.388 | Positive charged surface: 426.555 | Negative charged surface: 273.833 | Volume: 379.25 | |||
| Hydrophobic surface: 560.166 | Hydrophilic surface: 140.222 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.