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ALFAAESAR-ZINC00157047

 MMsINC code: MMs00020268
Type: Neutral
Formula: C12H8F2S2
SMILES:   S(Sc1cc(F)ccc1)c1cc(F)ccc1
InChI:   InChI=1/C12H8F2S2/c13-9-3-1-5-11(7-9)15-16-12-6-2-4-10(14)8-12/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.324 g/mol  logS: -5.9239  SlogP: 4.7642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.144936  Sterimol/B1: 2.34095  Sterimol/B2: 2.50879  Sterimol/B3: 5.33816
  Sterimol/B4: 5.44529  Sterimol/L: 12.5808 
 
 Surface and Volume Properties
  Accessible surface: 429.914  Positive charged surface: 166.414  Negative charged surface: 263.5  Volume: 215.25
  Hydrophobic surface: 429.914  Hydrophilic surface: 0
 
 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.