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| SMILES: | S(CCC(=O)[O-])CNc1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-] |
| InChI: | InChI=1/C14H18N5O6S/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/h4-5,7,10-11,14,20,23H,1-3,6H2,(H,21,22)(H,15,16,18)/q-1/p-1/t7-,10+,11+,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=45.7533 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.385 g/mol | logS: -1.94537 | SlogP: -1.7859 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0351566 | Sterimol/B1: 2.47999 | Sterimol/B2: 2.68107 | Sterimol/B3: 4.90664 | |||
| Sterimol/B4: 7.95411 | Sterimol/L: 19.0632 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.1 | Positive charged surface: 388.636 | Negative charged surface: 221.464 | Volume: 316.25 | |||
| Hydrophobic surface: 263.873 | Hydrophilic surface: 346.227 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 3 | 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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