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| SMILES: | S(=O)(=O)(NCC(C(CC)C=O)C(=O)[O-])c1ccc(cc1)C |
| InChI: | InChI=1/C14H19NO5S/c1-3-11(9-16)13(14(17)18)8-15-21(19,20)12-6-4-10(2)5-7-12/h4-7,9,11,13,15H,3,8H2,1-2H3,(H,17,18)/p-1/t11-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=-5.16827 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.366 g/mol | logS: -2.34101 | SlogP: -0.13548 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.174632 | Sterimol/B1: 2.73235 | Sterimol/B2: 3.35612 | Sterimol/B3: 5.73005 | |||
| Sterimol/B4: 7.04796 | Sterimol/L: 14.5621 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 527.812 | Positive charged surface: 285.075 | Negative charged surface: 242.737 | Volume: 281.75 | |||
| Hydrophobic surface: 330.839 | Hydrophilic surface: 196.973 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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