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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)NC(c1ccccc1)c1ccccc1)c1nc[nH]c1 |
| InChI: | InChI=1/C22H24N4O3S/c27-22(19-12-7-13-26(15-19)30(28,29)20-14-23-16-24-20)25-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,14,16,19,21H,7,12-13,15H2,(H,23,24)(H,25,27)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=81.0649 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.525 g/mol | logS: -4.23115 | SlogP: 2.8117 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.156299 | Sterimol/B1: 2.54172 | Sterimol/B2: 3.91405 | Sterimol/B3: 4.96446 | |||
| Sterimol/B4: 9.14131 | Sterimol/L: 15.8196 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.033 | Positive charged surface: 415.273 | Negative charged surface: 271.76 | Volume: 391.875 | |||
| Hydrophobic surface: 546.846 | Hydrophilic surface: 140.187 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.