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PUBCHEM-ZINC06092967

 MMsINC code: MMs03539161
Type: Neutral
Formula: C12H8F2S2
SMILES:   S(Sc1ccc(F)cc1)c1ccc(F)cc1
InChI:   InChI=1/C12H8F2S2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0368 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: 0.149501  Sterimol/B1: 3.16647  Sterimol/B2: 3.17547  Sterimol/B3: 4.33697
  Sterimol/B4: 4.74471  Sterimol/L: 12.3302 
 
 Surface and Volume Properties
  Accessible surface: 429.326  Positive charged surface: 165.095  Negative charged surface: 264.23  Volume: 214.875
  Hydrophobic surface: 429.326  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.