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| SMILES: | s1cc(nc1NC(=O)CSc1nnc(n1CC=C)C(NC(=O)c1ccccc1)CO)C |
| InChI: | InChI=1/C20H22N6O3S2/c1-3-9-26-17(15(10-27)22-18(29)14-7-5-4-6-8-14)24-25-20(26)31-12-16(28)23-19-21-13(2)11-30-19/h3-8,11,15,27H,1,9-10,12H2,2H3,(H,22,29)(H,21,23,28)/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=77.6703 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.567 g/mol | logS: -5.32126 | SlogP: 2.78512 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0569694 | Sterimol/B1: 4.05721 | Sterimol/B2: 4.75847 | Sterimol/B3: 5.57217 | |||
| Sterimol/B4: 7.28646 | Sterimol/L: 22.8398 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 762.372 | Positive charged surface: 437.47 | Negative charged surface: 324.902 | Volume: 408.875 | |||
| Hydrophobic surface: 506.715 | Hydrophilic surface: 255.657 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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.