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| SMILES: | S(=O)(=O)(N\C(=N\C1CCCCC1)\c1ccccc1)c1ccc(OCC)cc1 |
| InChI: | InChI=1/C21H26N2O3S/c1-2-26-19-13-15-20(16-14-19)27(24,25)23-21(17-9-5-3-6-10-17)22-18-11-7-4-8-12-18/h3,5-6,9-10,13-16,18H,2,4,7-8,11-12H2,1H3,(H,22,23) |
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Potential Energy Epot(MMFF94)=54.2145 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.516 g/mol | logS: -5.52146 | SlogP: 4.1431 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101194 | Sterimol/B1: 3.7641 | Sterimol/B2: 4.03849 | Sterimol/B3: 6.35371 | |||
| Sterimol/B4: 7.84143 | Sterimol/L: 16.0937 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.725 | Positive charged surface: 439.179 | Negative charged surface: 239.546 | Volume: 373.25 | |||
| Hydrophobic surface: 603.135 | Hydrophilic surface: 75.59 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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.