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| SMILES: | S(=O)(=O)(NCc1ccccc1)c1cc(C(=O)NCCCc2ccccc2)c(cc1)C |
| InChI: | InChI=1/C24H26N2O3S/c1-19-14-15-22(30(28,29)26-18-21-11-6-3-7-12-21)17-23(19)24(27)25-16-8-13-20-9-4-2-5-10-20/h2-7,9-12,14-15,17,26H,8,13,16,18H2,1H3,(H,25,27) |
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Potential Energy Epot(MMFF94)=56.9177 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.549 g/mol | logS: -5.64195 | SlogP: 4.10249 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0979327 | Sterimol/B1: 2.231 | Sterimol/B2: 3.07958 | Sterimol/B3: 5.95386 | |||
| Sterimol/B4: 12.4153 | Sterimol/L: 15.8846 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 745.4 | Positive charged surface: 426.555 | Negative charged surface: 318.844 | Volume: 407.125 | |||
| Hydrophobic surface: 630.7 | Hydrophilic surface: 114.7 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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.