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| SMILES: | S(=O)(=O)(N1CCC(CC1)C(=O)NCc1cccnc1)c1cc(C)c(OCC)cc1 |
| InChI: | InChI=1/C21H27N3O4S/c1-3-28-20-7-6-19(13-16(20)2)29(26,27)24-11-8-18(9-12-24)21(25)23-15-17-5-4-10-22-14-17/h4-7,10,13-14,18H,3,8-9,11-12,15H2,1-2H3,(H,23,25) |
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Potential Energy Epot(MMFF94)=50.5048 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.53 g/mol | logS: -2.82769 | SlogP: 2.77222 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111111 | Sterimol/B1: 2.35491 | Sterimol/B2: 4.05073 | Sterimol/B3: 4.91407 | |||
| Sterimol/B4: 10.0936 | Sterimol/L: 17.9517 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.392 | Positive charged surface: 489.013 | Negative charged surface: 217.378 | Volume: 392 | |||
| Hydrophobic surface: 566.548 | Hydrophilic surface: 139.844 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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.