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| SMILES: | S=C1N=CNc2n(cnc12)C1OC(C)C(O)C(O)C1[O-] |
| InChI: | InChI=1/C11H13N4O4S/c1-4-6(16)7(17)8(18)11(19-4)15-3-14-5-9(15)12-2-13-10(5)20/h2-4,6-8,11,16-17H,1H3,(H,12,13,20)/q-1/t4-,6+,7-,8-,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=73.8643 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 297.315 g/mol | logS: -2.26674 | SlogP: -0.4539 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.186232 | Sterimol/B1: 1.9929 | Sterimol/B2: 2.62286 | Sterimol/B3: 4.89942 | |||
| Sterimol/B4: 6.17789 | Sterimol/L: 14.4491 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 471.639 | Positive charged surface: 276.686 | Negative charged surface: 194.954 | Volume: 245.5 | |||
| Hydrophobic surface: 190.37 | Hydrophilic surface: 281.269 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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