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| SMILES: | s1cc(nc1C1OC(COC(=O)C=2CC=CN(C=2)C)C(OC(=O)C)C1OC(=O)C)C(=O) N |
| InChI: | InChI=1/C20H23N3O8S/c1-10(24)29-15-14(8-28-20(27)12-5-4-6-23(3)7-12)31-17(16(15)30-11(2)25)19-22-13(9-32-19)18(21)26/h4,6-7,9,14-17H,5,8H2,1-3H3,(H2,21,26)/t14-,15+,16+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=96.9377 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.483 g/mol | logS: -2.47902 | SlogP: 0.9171 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.078677 | Sterimol/B1: 2.29655 | Sterimol/B2: 3.89012 | Sterimol/B3: 4.30593 | |||
| Sterimol/B4: 10.9674 | Sterimol/L: 17.8635 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.574 | Positive charged surface: 474.001 | Negative charged surface: 259.573 | Volume: 401.25 | |||
| Hydrophobic surface: 498.311 | Hydrophilic surface: 235.263 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.