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CHEMBRIDGE-ZINC04377625

 MMsINC code: MMs00768945
Type: Neutral
Formula: C8H9FN2S
SMILES:   S(Cc1ccccc1F)C(N)=N
InChI:   InChI=1/C8H9FN2S/c9-7-4-2-1-3-6(7)5-12-8(10)11/h1-4H,5H2,(H3,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.14648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.238 g/mol  logS: -3.18058  SlogP: 2.21877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747384  Sterimol/B1: 2.4216  Sterimol/B2: 3.135  Sterimol/B3: 3.15459
  Sterimol/B4: 5.06625  Sterimol/L: 12.5956 
 
 Surface and Volume Properties
  Accessible surface: 374.655  Positive charged surface: 209.288  Negative charged surface: 165.366  Volume: 165.875
  Hydrophobic surface: 217.27  Hydrophilic surface: 157.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.