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| SMILES: | S(Cc1cccnc1)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N |
| InChI: | InChI=1/C16H17N6O4S/c17-16-20-13-10(14(21-16)27-6-8-2-1-3-18-4-8)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)=42.4238 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 389.416 g/mol | logS: -3.1671 | SlogP: 0.5074 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0525664 | Sterimol/B1: 2.38447 | Sterimol/B2: 3.77808 | Sterimol/B3: 4.82752 | |||
| Sterimol/B4: 8.13587 | Sterimol/L: 18.8514 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.362 | Positive charged surface: 428.28 | Negative charged surface: 202.082 | Volume: 332.5 | |||
| Hydrophobic surface: 339.67 | Hydrophilic surface: 290.692 | |||||
| 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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