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APOLLO-ZINC02382195

 MMsINC code: MMs00051779
Type: Neutral
Formula: C8H7BrF2S
SMILES:   BrCc1ccccc1SC(F)F
InChI:   InChI=1/C8H7BrF2S/c9-5-6-3-1-2-4-7(6)12-8(10)11/h1-4,8H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.11 g/mol  logS: -3.55724  SlogP: 4.5825  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0755723  Sterimol/B1: 2.62202  Sterimol/B2: 2.86885  Sterimol/B3: 3.79077
  Sterimol/B4: 6.65849  Sterimol/L: 9.9535 
 
 Surface and Volume Properties
  Accessible surface: 371.074  Positive charged surface: 138.742  Negative charged surface: 232.332  Volume: 178.5
  Hydrophobic surface: 180.967  Hydrophilic surface: 190.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.