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| SMILES: | S=C1NC(=O)c2n(cnc2N1)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C10H11N4O5S/c15-1-3-5(16)6(17)9(19-3)14-2-11-7-4(14)8(18)13-10(20)12-7/h2-3,5-6,9,15-16H,1H2,(H2,12,13,18,20)/q-1/t3-,5-,6-,9+/m0/s1 |
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Potential Energy Epot(MMFF94)=4.0424 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.287 g/mol | logS: -1.77138 | SlogP: -1.5315 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0920243 | Sterimol/B1: 2.21377 | Sterimol/B2: 3.49799 | Sterimol/B3: 3.75342 | |||
| Sterimol/B4: 5.51978 | Sterimol/L: 15.1176 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 462.818 | Positive charged surface: 257.249 | Negative charged surface: 205.569 | Volume: 233.25 | |||
| Hydrophobic surface: 139.298 | Hydrophilic surface: 323.52 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | 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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