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APOLLO-ZINC02560235

 MMsINC code: MMs00053832
Type: Neutral
Formula: C8H6BrF3S
SMILES:   BrCc1cc(SC(F)(F)F)ccc1
InChI:   InChI=1/C8H6BrF3S/c9-5-6-2-1-3-7(4-6)13-8(10,11)12/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.1 g/mol  logS: -4.61232  SlogP: 4.8797  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0512358  Sterimol/B1: 2.55081  Sterimol/B2: 2.58073  Sterimol/B3: 3.83457
  Sterimol/B4: 5.54117  Sterimol/L: 12.0779 
 
 Surface and Volume Properties
  Accessible surface: 388.008  Positive charged surface: 108.119  Negative charged surface: 279.889  Volume: 183.875
  Hydrophobic surface: 148.299  Hydrophilic surface: 239.709
 
 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.