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| SMILES: | S(Cc1ncccc1)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N |
| InChI: | InChI=1/C16H17N6O4S/c17-16-20-13-10(14(21-16)27-6-8-3-1-2-4-18-8)19-7-22(13)15-12(25)11(24)9(5-23)26-15/h1-4,7,9,11-12,15,23-24H,5-6H2,(H2,17,20,21)/q-1/t9-,11+,12+,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=49.1574 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.416 g/mol | logS: -3.32002 | SlogP: 0.5074 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0425715 | Sterimol/B1: 2.56487 | Sterimol/B2: 3.72714 | Sterimol/B3: 3.87587 | |||
| Sterimol/B4: 8.58582 | Sterimol/L: 18.2633 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.297 | Positive charged surface: 409.002 | Negative charged surface: 212.295 | Volume: 331 | |||
| Hydrophobic surface: 337.622 | Hydrophilic surface: 283.675 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 7 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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