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KEYORGANICS-ZINC04107736

 MMsINC code: MMs02123880
Type: Neutral
Formula: C8H8FNS2
SMILES:   S(C(=S)Nc1ccc(F)cc1)C
InChI:   InChI=1/C8H8FNS2/c1-12-8(11)10-7-4-2-6(9)3-5-7/h2-5H,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.289 g/mol  logS: -4.16475  SlogP: 2.8855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404867  Sterimol/B1: 2.63934  Sterimol/B2: 2.96006  Sterimol/B3: 3.72348
  Sterimol/B4: 4.06115  Sterimol/L: 12.7633 
 
 Surface and Volume Properties
  Accessible surface: 375.108  Positive charged surface: 167.882  Negative charged surface: 207.226  Volume: 174.625
  Hydrophobic surface: 261.992  Hydrophilic surface: 113.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.