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| SMILES: | S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NC1CCCC1)c1cc(C)c(F)cc1 |
| InChI: | InChI=1/C19H26FN3O5S/c1-13-11-15(7-8-16(13)20)29(26,27)23-9-4-10-28-17(23)12-21-18(24)19(25)22-14-5-2-3-6-14/h7-8,11,14,17H,2-6,9-10,12H2,1H3,(H,21,24)(H,22,25)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=101.502 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.497 g/mol | logS: -3.42893 | SlogP: 1.04622 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0963727 | Sterimol/B1: 2.32094 | Sterimol/B2: 2.40284 | Sterimol/B3: 6.01448 | |||
| Sterimol/B4: 9.7145 | Sterimol/L: 17.4839 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.109 | Positive charged surface: 448.981 | Negative charged surface: 222.128 | Volume: 376 | |||
| Hydrophobic surface: 565.467 | Hydrophilic surface: 105.642 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.