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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NCc1cccnc1)c1ccc(OCC)cc1 |
| InChI: | InChI=1/C20H25N3O4S/c1-2-27-18-7-9-19(10-8-18)28(25,26)23-12-4-6-17(15-23)20(24)22-14-16-5-3-11-21-13-16/h3,5,7-11,13,17H,2,4,6,12,14-15H2,1H3,(H,22,24)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=47.4735 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.503 g/mol | logS: -2.66722 | SlogP: 2.4638 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.046067 | Sterimol/B1: 2.76959 | Sterimol/B2: 2.77108 | Sterimol/B3: 5.84833 | |||
| Sterimol/B4: 6.24683 | Sterimol/L: 22.4042 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.626 | Positive charged surface: 462.665 | Negative charged surface: 224.961 | Volume: 375.625 | |||
| Hydrophobic surface: 546.604 | Hydrophilic surface: 141.022 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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.