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| SMILES: | S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C22H26N2O3S/c25-22(23-21-10-6-8-17-7-2-3-9-20(17)21)18-11-13-19(14-12-18)28(26,27)24-15-4-1-5-16-24/h2-3,7,9,11-14,21H,1,4-6,8,10,15-16H2,(H,23,25)/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=61.5166 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.527 g/mol | logS: -4.86748 | SlogP: 3.76407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.045149 | Sterimol/B1: 2.81313 | Sterimol/B2: 3.38995 | Sterimol/B3: 4.50305 | |||
| Sterimol/B4: 7.09693 | Sterimol/L: 19.1616 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 658.376 | Positive charged surface: 413.927 | Negative charged surface: 244.449 | Volume: 376.5 | |||
| Hydrophobic surface: 575.91 | Hydrophilic surface: 82.466 | |||||
| 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.