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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccccc1)c1ccc(OCC)cc1 |
| InChI: | InChI=1/C21H26N2O4S/c1-2-27-19-10-12-20(13-11-19)28(25,26)23-14-6-9-18(16-23)21(24)22-15-17-7-4-3-5-8-17/h3-5,7-8,10-13,18H,2,6,9,14-16H2,1H3,(H,22,24)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=47.0758 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.515 g/mol | logS: -3.92536 | SlogP: 3.0688 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0480753 | Sterimol/B1: 2.65586 | Sterimol/B2: 2.7934 | Sterimol/B3: 5.96031 | |||
| Sterimol/B4: 6.24263 | Sterimol/L: 22.4467 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.477 | Positive charged surface: 437.559 | Negative charged surface: 261.918 | Volume: 381.375 | |||
| Hydrophobic surface: 570.862 | Hydrophilic surface: 128.615 | |||||
| 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.