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| SMILES: | S(CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(nc(c2)C)C)cc1)c1nnc(n1CC=C)-c1 cccnc1 |
| InChI: | InChI=1/C24H24N8O3S2/c1-4-12-32-23(18-6-5-11-25-14-18)29-30-24(32)36-15-22(33)28-19-7-9-20(10-8-19)37(34,35)31-21-13-16(2)26-17(3)27-21/h4-11,13-14H,1,12,15H2,2-3H3,(H,28,33)(H,26,27,31) |
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Potential Energy Epot(MMFF94)=91.4246 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 536.641 g/mol | logS: -6.60235 | SlogP: 3.73094 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0331474 | Sterimol/B1: 2.11852 | Sterimol/B2: 2.75208 | Sterimol/B3: 6.39078 | |||
| Sterimol/B4: 8.12827 | Sterimol/L: 24.6018 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 824.83 | Positive charged surface: 474.332 | Negative charged surface: 350.498 | Volume: 473.25 | |||
| Hydrophobic surface: 540.021 | Hydrophilic surface: 284.809 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.