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ACROSORGANICS-ZINC03860779

 MMsINC code: MMs00015546
Type: Tautomer
Formula: C8H5F3O2S
SMILES:   s1cccc1/C(/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/h1-4,12H/b5-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.186 g/mol  logS: -2.75935  SlogP: 3.1983  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0177893  Sterimol/B1: 2.4343  Sterimol/B2: 2.79666  Sterimol/B3: 3.67905
  Sterimol/B4: 3.86973  Sterimol/L: 12.3592 
 
 Surface and Volume Properties
  Accessible surface: 366.628  Positive charged surface: 109.042  Negative charged surface: 257.585  Volume: 162.75
  Hydrophobic surface: 197.141  Hydrophilic surface: 169.487
 
 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