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| SMILES: | S(CC([NH3+])C(=O)[O-])CNc1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C14H19N6O6S/c15-6(14(24)25)2-27-5-19-11-8-12(17-3-16-11)20(4-18-8)13-10(23)9(22)7(1-21)26-13/h3-4,6-7,9-10,13,21-22H,1-2,5,15H2,(H,24,25)(H,16,17,19)/q-1/t6-,7-,9+,10+,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=48.1263 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.408 g/mol | logS: -1.73042 | SlogP: -3.5655 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0534136 | Sterimol/B1: 2.53817 | Sterimol/B2: 4.44563 | Sterimol/B3: 4.48745 | |||
| Sterimol/B4: 6.93791 | Sterimol/L: 19.2356 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.335 | Positive charged surface: 424.77 | Negative charged surface: 206.566 | Volume: 329.375 | |||
| Hydrophobic surface: 249.003 | Hydrophilic surface: 382.332 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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