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| SMILES: | S(C)c1ncnc2n(cnc12)C1OC(COP(=O)([O-])[O-])C(O)C1[O-] |
| InChI: | InChI=1/C11H14N4O7PS/c1-24-10-6-9(12-3-13-10)15(4-14-6)11-8(17)7(16)5(22-11)2-21-23(18,19)20/h3-5,7-8,11,16H,2H2,1H3,(H2,18,19,20)/q-1/p-2/t5-,7+,8+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=54.8119 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.278 g/mol | logS: -2.26534 | SlogP: -2.5238 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0612911 | Sterimol/B1: 3.5006 | Sterimol/B2: 3.55454 | Sterimol/B3: 4.16438 | |||
| Sterimol/B4: 5.64373 | Sterimol/L: 17.8285 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 557.135 | Positive charged surface: 281.497 | Negative charged surface: 275.638 | Volume: 281 | |||
| Hydrophobic surface: 231.845 | Hydrophilic surface: 325.29 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 4 | 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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