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IFLAB-ZINC02685875

 MMsINC code: MMs01993316
Type: Tautomer
Formula: C11H11FO2S
SMILES:   S(\C(=C(/O)\C)\C(=O)C)c1ccc(F)cc1
InChI:   InChI=1/C11H11FO2S/c1-7(13)11(8(2)14)15-10-5-3-9(12)4-6-10/h3-6,13H,1-2H3/b11-7+

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Potential Energy
Epot(MMFF94)=69.9046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.271 g/mol  logS: -3.29278  SlogP: 3.2963  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199117  Sterimol/B1: 2.14783  Sterimol/B2: 3.46746  Sterimol/B3: 4.10185
  Sterimol/B4: 6.46757  Sterimol/L: 11.5651 
 
 Surface and Volume Properties
  Accessible surface: 408.403  Positive charged surface: 207.834  Negative charged surface: 200.569  Volume: 202.125
  Hydrophobic surface: 313.288  Hydrophilic surface: 95.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01993315
IFLAB-ZINC02685875