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| SMILES: | s1cc(nc1N)C=1C(=O)N(C)C(OC)=NC=1NC1OCC(OC(=O)C)C(OC(=O)C)C1O C(=O)C |
| InChI: | InChI=1/C20H25N5O9S/c1-8(26)32-12-6-31-17(15(34-10(3)28)14(12)33-9(2)27)23-16-13(11-7-35-19(21)22-11)18(29)25(4)20(24-16)30-5/h7,12,14-15,17,23H,6H2,1-5H3,(H2,21,22)/t12-,14-,15-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=52.6709 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 511.512 g/mol | logS: -3.30059 | SlogP: -0.3907 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.485463 | Sterimol/B1: 2.44263 | Sterimol/B2: 3.2224 | Sterimol/B3: 7.84435 | |||
| Sterimol/B4: 11.6426 | Sterimol/L: 13.5 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.655 | Positive charged surface: 465.664 | Negative charged surface: 234.991 | Volume: 428.5 | |||
| Hydrophobic surface: 503.206 | Hydrophilic surface: 197.449 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.