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PUBCHEM-ZINC06259693

 MMsINC code: MMs03644515
Type: Neutral
Formula: C8H9FN2S
SMILES:   S(\C(=N/c1ccccc1F)\N)C
InChI:   InChI=1/C8H9FN2S/c1-12-8(10)11-7-5-3-2-4-6(7)9/h2-5H,1H3,(H2,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.238 g/mol  logS: -3.13055  SlogP: 2.1349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897309  Sterimol/B1: 2.45978  Sterimol/B2: 3.14084  Sterimol/B3: 3.43179
  Sterimol/B4: 4.67603  Sterimol/L: 11.9952 
 
 Surface and Volume Properties
  Accessible surface: 369.274  Positive charged surface: 197.498  Negative charged surface: 171.776  Volume: 166
  Hydrophobic surface: 269.083  Hydrophilic surface: 100.191
 
 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.