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| SMILES: | s1c2CCC(Cc2c2c1ncnc2N\N=C(\C)/c1cc(O)ccc1)C(CC)(C)C |
| InChI: | InChI=1/C23H28N4OS/c1-5-23(3,4)16-9-10-19-18(12-16)20-21(24-13-25-22(20)29-19)27-26-14(2)15-7-6-8-17(28)11-15/h6-8,11,13,16,28H,5,9-10,12H2,1-4H3,(H,24,25,27)/b26-14-/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=133.966 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.57 g/mol | logS: -8.09508 | SlogP: 5.77404 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.17804 | Sterimol/B1: 2.92971 | Sterimol/B2: 4.5495 | Sterimol/B3: 5.83222 | |||
| Sterimol/B4: 8.95003 | Sterimol/L: 13.8849 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.549 | Positive charged surface: 387.077 | Negative charged surface: 210.681 | Volume: 400 | |||
| Hydrophobic surface: 442.575 | Hydrophilic surface: 159.974 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.