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| SMILES: | Sc1ncnc2n(cnc12)C1OC(COP(Oc2ccccc2)(Oc2ccccc2)=O)C(O)C1[O-] |
| InChI: | InChI=1/C22H20N4O7PS/c27-18-16(31-22(19(18)28)26-13-25-17-20(26)23-12-24-21(17)35)11-30-34(29,32-14-7-3-1-4-8-14)33-15-9-5-2-6-10-15/h1-10,12-13,16,18-19,22,27H,11H2,(H,23,24,35)/q-1/t16-,18-,19-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=80.8789 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 515.463 g/mol | logS: -6.2134 | SlogP: 2.4804 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11573 | Sterimol/B1: 2.94372 | Sterimol/B2: 3.55037 | Sterimol/B3: 5.52878 | |||
| Sterimol/B4: 11.1998 | Sterimol/L: 19.5428 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 775.013 | Positive charged surface: 416.669 | Negative charged surface: 358.344 | Volume: 431.75 | |||
| Hydrophobic surface: 521.323 | Hydrophilic surface: 253.69 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 9 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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