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ASINEX-ZINC00163334

 MMsINC code: MMs00083314
Type: Neutral
Formula: C13H8FNS
SMILES:   s1c2c(nc1-c1cc(F)ccc1)cccc2
InChI:   InChI=1/C13H8FNS/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.278 g/mol  logS: -5.05063  SlogP: 4.1024  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.89332e-07  Sterimol/B1: 2.18307  Sterimol/B2: 2.18693  Sterimol/B3: 3.05363
  Sterimol/B4: 4.86327  Sterimol/L: 14.0715 
 
 Surface and Volume Properties
  Accessible surface: 424.191  Positive charged surface: 197.741  Negative charged surface: 226.45  Volume: 208.625
  Hydrophobic surface: 399.021  Hydrophilic surface: 25.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.