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| SMILES: | S(CC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)C |
| InChI: | InChI=1/C11H14N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)/q-1/t5-,7+,8+,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.8815 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 296.331 g/mol | logS: -2.22862 | SlogP: -0.0756 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0590204 | Sterimol/B1: 2.27438 | Sterimol/B2: 3.27191 | Sterimol/B3: 4.33443 | |||
| Sterimol/B4: 6.89514 | Sterimol/L: 14.541 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 496.126 | Positive charged surface: 327.773 | Negative charged surface: 168.353 | Volume: 252 | |||
| Hydrophobic surface: 228.192 | Hydrophilic surface: 267.934 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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