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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccccc1CC)c1ccc(-n2nnnc2)cc1 |
| InChI: | InChI=1/C21H24N6O3S/c1-2-16-6-3-4-8-20(16)23-21(28)17-7-5-13-26(14-17)31(29,30)19-11-9-18(10-12-19)27-15-22-24-25-27/h3-4,6,8-12,15,17H,2,5,7,13-14H2,1H3,(H,23,28)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=81.407 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 440.528 g/mol | logS: -3.94787 | SlogP: 2.26407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128435 | Sterimol/B1: 2.53111 | Sterimol/B2: 4.29926 | Sterimol/B3: 6.33451 | |||
| Sterimol/B4: 8.04541 | Sterimol/L: 16.899 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.782 | Positive charged surface: 369.458 | Negative charged surface: 285.475 | Volume: 400.375 | |||
| Hydrophobic surface: 537.897 | Hydrophilic surface: 150.885 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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.