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| SMILES: | S(OCC1OC(n2c3NC=NC(=O)c3nc2)C2OC(OC12)(C)C)(=O)(=O)c1ccc(cc1 )C |
| InChI: | InChI=1/C20H22N4O7S/c1-11-4-6-12(7-5-11)32(26,27)28-8-13-15-16(31-20(2,3)30-15)19(29-13)24-10-23-14-17(24)21-9-22-18(14)25/h4-7,9-10,13,15-16,19H,8H2,1-3H3,(H,21,22,25)/t13-,15+,16+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=126.568 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 462.483 g/mol | logS: -5.03036 | SlogP: 1.70402 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0931397 | Sterimol/B1: 2.21787 | Sterimol/B2: 5.90474 | Sterimol/B3: 6.89008 | |||
| Sterimol/B4: 6.96698 | Sterimol/L: 18.7208 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.556 | Positive charged surface: 408.961 | Negative charged surface: 289.596 | Volume: 391.75 | |||
| Hydrophobic surface: 430.825 | Hydrophilic surface: 267.731 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.