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| SMILES: | S(=O)(=O)(N1CCN(CC1)C)c1cc(ccc1)C(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C22H27N3O3S/c1-24-12-14-25(15-13-24)29(27,28)19-9-4-8-18(16-19)22(26)23-21-11-5-7-17-6-2-3-10-20(17)21/h2-4,6,8-10,16,21H,5,7,11-15H2,1H3,(H,23,26)/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=87.6921 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.542 g/mol | logS: -4.16006 | SlogP: 2.52557 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0779408 | Sterimol/B1: 2.84099 | Sterimol/B2: 3.13688 | Sterimol/B3: 5.47976 | |||
| Sterimol/B4: 7.96997 | Sterimol/L: 16.523 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.775 | Positive charged surface: 449.194 | Negative charged surface: 215.582 | Volume: 391.625 | |||
| Hydrophobic surface: 575.819 | Hydrophilic surface: 88.956 | |||||
| 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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