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| SMILES: | S(OC1C(O)C(OC1N1C=CC(=O)NC1=O)CO)(=O)(=O)c1ccc(cc1)C |
| InChI: | InChI=1/C16H18N2O8S/c1-9-2-4-10(5-3-9)27(23,24)26-14-13(21)11(8-19)25-15(14)18-7-6-12(20)17-16(18)22/h2-7,11,13-15,19,21H,8H2,1H3,(H,17,20,22)/t11-,13+,14+,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.0004 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.392 g/mol | logS: -2.7377 | SlogP: -0.78748 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.126471 | Sterimol/B1: 3.45898 | Sterimol/B2: 3.86466 | Sterimol/B3: 4.47735 | |||
| Sterimol/B4: 6.95972 | Sterimol/L: 15.6753 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 570.651 | Positive charged surface: 330.044 | Negative charged surface: 240.607 | Volume: 320.75 | |||
| Hydrophobic surface: 342.372 | Hydrophilic surface: 228.279 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.