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| SMILES: | S(=O)(=O)(CC1OC(n2nnc3c2ncnc3N)C([O-])C1O)C |
| InChI: | InChI=1/C10H13N6O5S/c1-22(19,20)2-4-6(17)7(18)10(21-4)16-9-5(14-15-16)8(11)12-3-13-9/h3-4,6-7,10,17H,2H2,1H3,(H2,11,12,13)/q-1/t4-,6+,7-,10+/m0/s1 |
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Potential Energy Epot(MMFF94)=57.3708 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.317 g/mol | logS: -0.69999 | SlogP: -1.999 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.102014 | Sterimol/B1: 2.95832 | Sterimol/B2: 3.80946 | Sterimol/B3: 3.94954 | |||
| Sterimol/B4: 5.89373 | Sterimol/L: 15.7139 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 509.251 | Positive charged surface: 292.29 | Negative charged surface: 216.961 | Volume: 254.625 | |||
| Hydrophobic surface: 182.242 | Hydrophilic surface: 327.009 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 8 | 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: 1 | Oprea's lead like rule: 1 | ||||
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