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| SMILES: | S(O)(=O)(=O)c1c2c(ncnc2N)n(c1)C1OC(CO)C(O)C1O |
| InChI: | InChI=1/C11H14N4O7S/c12-9-6-5(23(19,20)21)1-15(10(6)14-3-13-9)11-8(18)7(17)4(2-16)22-11/h1,3-4,7-8,11,16-18H,2H2,(H2,12,13,14)(H,19,20,21)/t4-,7+,8-,11-/m0/s1 |
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Potential Energy Epot(MMFF94)=70.827 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.32 g/mol | logS: -1.35551 | SlogP: -2.5985 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0865936 | Sterimol/B1: 3.42742 | Sterimol/B2: 3.75166 | Sterimol/B3: 4.75883 | |||
| Sterimol/B4: 6.44204 | Sterimol/L: 13.7512 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 515.967 | Positive charged surface: 335.072 | Negative charged surface: 176.335 | Volume: 264.875 | |||
| Hydrophobic surface: 140.623 | Hydrophilic surface: 375.344 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | 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: 1 | ||||
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Ions/Tautomers related molecules
