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| SMILES: | S(=O)(=O)(N1CC(CCC1)C(=O)Nc1c(cccc1C)CC)c1ccc(-n2nnnc2)cc1 |
| InChI: | InChI=1/C22H26N6O3S/c1-3-17-7-4-6-16(2)21(17)24-22(29)18-8-5-13-27(14-18)32(30,31)20-11-9-19(10-12-20)28-15-23-25-26-28/h4,6-7,9-12,15,18H,3,5,8,13-14H2,1-2H3,(H,24,29)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=92.5768 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 454.555 g/mol | logS: -4.10834 | SlogP: 2.57249 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118892 | Sterimol/B1: 2.51918 | Sterimol/B2: 4.22619 | Sterimol/B3: 6.69679 | |||
| Sterimol/B4: 7.91167 | Sterimol/L: 19.3377 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.693 | Positive charged surface: 381.256 | Negative charged surface: 288.844 | Volume: 416.25 | |||
| Hydrophobic surface: 558.105 | Hydrophilic surface: 145.588 | |||||
| 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.