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| SMILES: | s1cc(nc1-c1c2c(ncnc2N)n(c1)C1OC(CO)C(O)C1[O-])-c1ccccc1 |
| InChI: | InChI=1/C20H18N5O4S/c21-17-14-11(19-24-12(8-30-19)10-4-2-1-3-5-10)6-25(18(14)23-9-22-17)20-16(28)15(27)13(7-26)29-20/h1-6,8-9,13,15-16,20,26-27H,7H2,(H2,21,22,23)/q-1/t13-,15+,16+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=64.6017 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.461 g/mol | logS: -5.32743 | SlogP: 1.9492 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0477159 | Sterimol/B1: 4.26492 | Sterimol/B2: 4.30889 | Sterimol/B3: 4.87242 | |||
| Sterimol/B4: 6.44068 | Sterimol/L: 18.7083 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.128 | Positive charged surface: 375.916 | Negative charged surface: 264.024 | Volume: 364.75 | |||
| Hydrophobic surface: 408.764 | Hydrophilic surface: 236.364 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | 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: 0 | ||||
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