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NCID-ZINC04876964

 MMsINC code: MMs02411189
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/h1-3,14H/b6-3-

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Potential Energy
Epot(MMFF94)=51.1197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.082 g/mol  logS: -4.161  SlogP: 4.1174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0148717  Sterimol/B1: 2.62553  Sterimol/B2: 2.63722  Sterimol/B3: 2.6399
  Sterimol/B4: 5.44039  Sterimol/L: 12.9283 
 
 Surface and Volume Properties
  Accessible surface: 414.22  Positive charged surface: 87.953  Negative charged surface: 326.267  Volume: 190.25
  Hydrophobic surface: 236.821  Hydrophilic surface: 177.399
 
 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