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| SMILES: | S(Sc1nc(nc2n(cnc12)C1OC(CO)C(O)C1[O-])N)c1nc(nc2n(cnc12)C1OC (CO)C(O)C1[O-])N |
| InChI: | InChI=1/C20H22N10O8S2/c21-19-25-13-7(23-3-29(13)17-11(35)9(33)5(1-31)37-17)15(27-19)39-40-16-8-14(26-20(22)28-16)30(4-24-8)18-12(36)10(34)6(2-32)38-18/h3-6,9-12,17-18,31-34H,1-2H2,(H2,21,25,27)(H2,22,26,28)/q-2/t5-,6-,9+,10+,11+,12+,17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=51.2656 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 594.59 g/mol | logS: -5.83606 | SlogP: -1.7798 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0548242 | Sterimol/B1: 2.80183 | Sterimol/B2: 3.49272 | Sterimol/B3: 6.32481 | |||
| Sterimol/B4: 7.03271 | Sterimol/L: 22.7549 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 819.357 | Positive charged surface: 518.654 | Negative charged surface: 300.704 | Volume: 463 | |||
| Hydrophobic surface: 367.974 | Hydrophilic surface: 451.383 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 12 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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