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NCID-ZINC01682939

 MMsINC code: MMs02316552
Type: Neutral
Formula: C13H8FNS
SMILES:   s1c2cc(F)ccc2nc1-c1ccccc1
InChI:   InChI=1/C13H8FNS/c14-10-6-7-11-12(8-10)16-13(15-11)9-4-2-1-3-5-9/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3487 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: 2.05058e-07  Sterimol/B1: 2.18043  Sterimol/B2: 2.18957  Sterimol/B3: 3.79648
  Sterimol/B4: 4.0747  Sterimol/L: 14.3342 
 
 Surface and Volume Properties
  Accessible surface: 421.975  Positive charged surface: 196.318  Negative charged surface: 225.657  Volume: 208.75
  Hydrophobic surface: 397.729  Hydrophilic surface: 24.246
 
 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.