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| SMILES: | S(=O)(=O)(N1CCCCC1)c1cc(ccc1F)C(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C22H25FN2O3S/c23-19-12-11-17(15-21(19)29(27,28)25-13-4-1-5-14-25)22(26)24-20-10-6-8-16-7-2-3-9-18(16)20/h2-3,7,9,11-12,15,20H,1,4-6,8,10,13-14H2,(H,24,26)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.4551 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.517 g/mol | logS: -5.16246 | SlogP: 3.90317 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.046074 | Sterimol/B1: 2.49939 | Sterimol/B2: 3.04923 | Sterimol/B3: 4.94589 | |||
| Sterimol/B4: 7.93346 | Sterimol/L: 18.188 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.164 | Positive charged surface: 406.72 | Negative charged surface: 251.443 | Volume: 378.375 | |||
| Hydrophobic surface: 576.388 | Hydrophilic surface: 81.776 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.