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NCID-ZINC04876964

 MMsINC code: MMs02411188
Type: Tautomer
Formula: C8H4BrF3O2S
SMILES:   Brc1sc(cc1)/C(/O)=C/C(=O)C(F)(F)F
InChI:   InChI=1/C8H4BrF3O2S/c9-7-2-1-5(15-7)4(13)3-6(14)8(10,11)12/h1-3,13H/b4-3-

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Potential Energy
Epot(MMFF94)=46.1016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.082 g/mol  logS: -4.161  SlogP: 3.9608  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0174235  Sterimol/B1: 2.53462  Sterimol/B2: 2.69537  Sterimol/B3: 2.82637
  Sterimol/B4: 5.49039  Sterimol/L: 12.8835 
 
 Surface and Volume Properties
  Accessible surface: 405.577  Positive charged surface: 82.4852  Negative charged surface: 323.092  Volume: 189.75
  Hydrophobic surface: 237.247  Hydrophilic surface: 168.33
 
 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:


MMs02411187
NCID-ZINC04876964