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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(ccc1)C)c1ccc(-n2nnnc2)cc1 |
| InChI: | InChI=1/C20H22N6O3S/c1-15-4-2-6-17(12-15)22-20(27)16-5-3-11-25(13-16)30(28,29)19-9-7-18(8-10-19)26-14-21-23-24-26/h2,4,6-10,12,14,16H,3,5,11,13H2,1H3,(H,22,27)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=77.487 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.501 g/mol | logS: -3.7461 | SlogP: 2.01012 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0431638 | Sterimol/B1: 3.74225 | Sterimol/B2: 4.101 | Sterimol/B3: 4.62031 | |||
| Sterimol/B4: 6.15542 | Sterimol/L: 20.7966 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.244 | Positive charged surface: 362.166 | Negative charged surface: 280.768 | Volume: 380.75 | |||
| Hydrophobic surface: 540.451 | Hydrophilic surface: 135.793 | |||||
| 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.