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| SMILES: | S(=O)(=O)(Nc1c2CCCCc2ccc1)c1cc(C(=O)N)c(OCCC(C)C)cc1 |
| InChI: | InChI=1/C22H28N2O4S/c1-15(2)12-13-28-21-11-10-17(14-19(21)22(23)25)29(26,27)24-20-9-5-7-16-6-3-4-8-18(16)20/h5,7,9-11,14-15,24H,3-4,6,8,12-13H2,1-2H3,(H2,23,25) |
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Potential Energy Epot(MMFF94)=76.6411 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.542 g/mol | logS: -6.47143 | SlogP: 3.88994 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.148267 | Sterimol/B1: 4.68805 | Sterimol/B2: 4.8414 | Sterimol/B3: 5.40314 | |||
| Sterimol/B4: 5.96439 | Sterimol/L: 16.6318 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.52 | Positive charged surface: 441.511 | Negative charged surface: 232.009 | Volume: 392.25 | |||
| Hydrophobic surface: 470.082 | Hydrophilic surface: 203.438 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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.