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| SMILES: | S(=O)(=O)(N1CCCCC1)c1cc2c(n(cc2)CC(=O)NC(C)c2ccccc2)cc1 |
| InChI: | InChI=1/C23H27N3O3S/c1-18(19-8-4-2-5-9-19)24-23(27)17-25-15-12-20-16-21(10-11-22(20)25)30(28,29)26-13-6-3-7-14-26/h2,4-5,8-12,15-16,18H,3,6-7,13-14,17H2,1H3,(H,24,27)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=52.8681 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.553 g/mol | logS: -4.50418 | SlogP: 4.0552 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0413883 | Sterimol/B1: 2.72598 | Sterimol/B2: 2.8353 | Sterimol/B3: 5.27344 | |||
| Sterimol/B4: 7.36324 | Sterimol/L: 21.9033 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.312 | Positive charged surface: 434.989 | Negative charged surface: 270.207 | Volume: 408.375 | |||
| Hydrophobic surface: 592.828 | Hydrophilic surface: 117.484 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.