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ENAMINE-ZINC05446684

 MMsINC code: MMs01614759
Type: Ionized
Formula: C10H7F2O2S-
SMILES:   S(C(F)F)c1ccc(cc1)\C=C\C(=O)[O-]
InChI:   InChI=1/C10H8F2O2S/c11-10(12)15-8-4-1-7(2-5-8)3-6-9(13)14/h1-6,10H,(H,13,14)/p-1/b6-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.226 g/mol  logS: -3.22582  SlogP: 2.1843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200341  Sterimol/B1: 2.50325  Sterimol/B2: 2.58743  Sterimol/B3: 2.94022
  Sterimol/B4: 5.13537  Sterimol/L: 14.0854 
 
 Surface and Volume Properties
  Accessible surface: 407.94  Positive charged surface: 155.221  Negative charged surface: 252.72  Volume: 190.625
  Hydrophobic surface: 187.636  Hydrophilic surface: 220.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs01614758
ENAMINE-ZINC05446684