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| SMILES: | S(CCC(O)=O)CNc1ncnc2n(cnc12)C1OC(CO)C(O)C1O |
| InChI: | InChI=1/C14H19N5O6S/c20-3-7-10(23)11(24)14(25-7)19-5-17-9-12(15-4-16-13(9)19)18-6-26-2-1-8(21)22/h4-5,7,10-11,14,20,23-24H,1-3,6H2,(H,21,22)(H,15,16,18)/t7-,10+,11-,14+/m0/s1 |
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Potential Energy Epot(MMFF94)=95.3497 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.401 g/mol | logS: -1.6134 | SlogP: -0.8894 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0398983 | Sterimol/B1: 2.46423 | Sterimol/B2: 2.65994 | Sterimol/B3: 4.51448 | |||
| Sterimol/B4: 8.68705 | Sterimol/L: 17.9067 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 616.213 | Positive charged surface: 451.58 | Negative charged surface: 164.633 | Volume: 323.125 | |||
| Hydrophobic surface: 245.77 | Hydrophilic surface: 370.443 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 0 | 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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Ions/Tautomers related molecules
