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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NCc1cccnc1)c1cc(C)c(OCC)cc1 |
| InChI: | InChI=1/C21H27N3O4S/c1-3-28-20-9-8-19(12-16(20)2)29(26,27)24-11-5-7-18(15-24)21(25)23-14-17-6-4-10-22-13-17/h4,6,8-10,12-13,18H,3,5,7,11,14-15H2,1-2H3,(H,23,25)/t18-/m1/s1 |
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Potential Energy Epot(MMFF94)=50.7151 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: 0.118291 | Sterimol/B1: 2.3262 | Sterimol/B2: 4.29816 | Sterimol/B3: 4.40256 | |||
| Sterimol/B4: 10.4076 | Sterimol/L: 16.7332 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.961 | Positive charged surface: 478.993 | Negative charged surface: 218.968 | Volume: 394.875 | |||
| Hydrophobic surface: 557.475 | Hydrophilic surface: 140.486 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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.