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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)Nc1c2CCCc2ccc1)c1ccc(-n2nnnc2)cc1 |
| InChI: | InChI=1/C22H24N6O3S/c29-22(24-21-8-2-5-16-4-1-7-20(16)21)17-6-3-13-27(14-17)32(30,31)19-11-9-18(10-12-19)28-15-23-25-26-28/h2,5,8-12,15,17H,1,3-4,6-7,13-14H2,(H,24,29)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=86.8832 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.539 g/mol | logS: -4.31975 | SlogP: 2.19034 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0944368 | Sterimol/B1: 3.29618 | Sterimol/B2: 4.50998 | Sterimol/B3: 5.62807 | |||
| Sterimol/B4: 8.40558 | Sterimol/L: 16.6495 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.367 | Positive charged surface: 395.467 | Negative charged surface: 265.335 | Volume: 404.25 | |||
| Hydrophobic surface: 565.188 | Hydrophilic surface: 129.179 | |||||
| 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.