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ACROSORGANICS-ZINC03860779

 MMsINC code: MMs00015548
Type: Tautomer
Formula: C8H5F3O2S
SMILES:   s1cccc1C(=O)\C=C(\O)/C(F)(F)F
InChI:   InChI=1/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-4,13H/b7-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.186 g/mol  logS: -2.75935  SlogP: 3.3549  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0182761  Sterimol/B1: 2.57783  Sterimol/B2: 2.62742  Sterimol/B3: 3.07453
  Sterimol/B4: 4.19399  Sterimol/L: 11.7605 
 
 Surface and Volume Properties
  Accessible surface: 365.867  Positive charged surface: 111.438  Negative charged surface: 254.429  Volume: 163.375
  Hydrophobic surface: 208.512  Hydrophilic surface: 157.355
 
 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:


MMs00015545
ACROSORGANICS-ZINC03860779