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| SMILES: | S(=O)(=O)(N1CCN(CC1)CC(=O)NC1CCCCC1C)c1cc2c(cc1)cccc2 |
| InChI: | InChI=1/C23H31N3O3S/c1-18-6-2-5-9-22(18)24-23(27)17-25-12-14-26(15-13-25)30(28,29)21-11-10-19-7-3-4-8-20(19)16-21/h3-4,7-8,10-11,16,18,22H,2,5-6,9,12-15,17H2,1H3,(H,24,27)/t18-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=95.4207 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.585 g/mol | logS: -5.06853 | SlogP: 2.841 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0589418 | Sterimol/B1: 2.94893 | Sterimol/B2: 3.54784 | Sterimol/B3: 5.15796 | |||
| Sterimol/B4: 6.06115 | Sterimol/L: 20.6567 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 719.437 | Positive charged surface: 482.259 | Negative charged surface: 225.247 | Volume: 413.125 | |||
| Hydrophobic surface: 617.12 | Hydrophilic surface: 102.317 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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