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| SMILES: | S(c1ccccc1C(O)=O)c1ccc(cc1N/C(/O)=C\C(=O)c1ccccc1OCC(CCCC)CC )C(O)=O |
| InChI: | InChI=1/C31H33NO7S/c1-3-5-10-20(4-2)19-39-26-13-8-6-11-22(26)25(33)18-29(34)32-24-17-21(30(35)36)15-16-28(24)40-27-14-9-7-12-23(27)31(37)38/h6-9,11-18,20,32,34H,3-5,10,19H2,1-2H3,(H,35,36)(H,37,38)/b29-18+/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=161.153 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 563.671 g/mol | logS: -9.14252 | SlogP: 7.5236 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.237863 | Sterimol/B1: 3.41105 | Sterimol/B2: 5.31643 | Sterimol/B3: 6.29325 | |||
| Sterimol/B4: 11.4211 | Sterimol/L: 17.4005 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 871.588 | Positive charged surface: 538.261 | Negative charged surface: 333.327 | Volume: 529.5 | |||
| Hydrophobic surface: 594.979 | Hydrophilic surface: 276.609 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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