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PUBCHEM-ZINC02168619

 MMsINC code: MMs02879536
Type: Neutral
Formula: C8H5F3N2O2S2
SMILES:   s1cccc1C1=NS(=O)(=O)NC(=C1)C(F)(F)F
InChI:   InChI=1/C8H5F3N2O2S2/c9-8(10,11)7-4-5(6-2-1-3-16-6)12-17(14,15)13-7/h1-4,13H

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Potential Energy
Epot(MMFF94)=17.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.266 g/mol  logS: -3.31481  SlogP: 2.2513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404937  Sterimol/B1: 2.66698  Sterimol/B2: 3.487  Sterimol/B3: 4.38128
  Sterimol/B4: 4.86788  Sterimol/L: 11.8953 
 
 Surface and Volume Properties
  Accessible surface: 410.591  Positive charged surface: 106.608  Negative charged surface: 303.983  Volume: 193.875
  Hydrophobic surface: 186.608  Hydrophilic surface: 223.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.