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ASINEX-ZINC04075695

 MMsINC code: MMs00302062
Type: Neutral
Formula: C16H9FN2S
SMILES:   s1c2c(nc1/C(=C/c1ccccc1F)/C#N)cccc2
InChI:   InChI=1/C16H9FN2S/c17-13-6-2-1-5-11(13)9-12(10-18)16-19-14-7-3-4-8-15(14)20-16/h1-9H/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.326 g/mol  logS: -4.83103  SlogP: 4.49958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131025  Sterimol/B1: 2.097  Sterimol/B2: 3.34075  Sterimol/B3: 3.50763
  Sterimol/B4: 5.13064  Sterimol/L: 16.2118 
 
 Surface and Volume Properties
  Accessible surface: 492.84  Positive charged surface: 226.997  Negative charged surface: 265.844  Volume: 255.875
  Hydrophobic surface: 409.046  Hydrophilic surface: 83.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.