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KEYORGANICS-ZINC01405428

 MMsINC code: MMs02109035
Type: Neutral
Formula: C13H10F2S
SMILES:   S(C)c1ccc(cc1)-c1cccc(F)c1F
InChI:   InChI=1/C13H10F2S/c1-16-10-7-5-9(6-8-10)11-3-2-4-12(14)13(11)15/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.285 g/mol  logS: -5.42262  SlogP: 4.3537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415304  Sterimol/B1: 2.50765  Sterimol/B2: 3.06657  Sterimol/B3: 3.20177
  Sterimol/B4: 4.67047  Sterimol/L: 14.4831 
 
 Surface and Volume Properties
  Accessible surface: 426.476  Positive charged surface: 194.255  Negative charged surface: 227.615  Volume: 213.625
  Hydrophobic surface: 383.873  Hydrophilic surface: 42.603
 
 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.