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NCID-ZINC01658263

 MMsINC code: MMs02296198
Type: Neutral
Formula: C13H9FN2S
SMILES:   s1c2c(nc1-c1ccc(N)cc1)cc(F)cc2
InChI:   InChI=1/C13H9FN2S/c14-9-3-6-12-11(7-9)16-13(17-12)8-1-4-10(15)5-2-8/h1-7H,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.293 g/mol  logS: -4.77151  SlogP: 3.6846  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.51827e-07  Sterimol/B1: 2.17733  Sterimol/B2: 2.19267  Sterimol/B3: 2.67614
  Sterimol/B4: 5.20793  Sterimol/L: 14.8471 
 
 Surface and Volume Properties
  Accessible surface: 438.548  Positive charged surface: 226.879  Negative charged surface: 211.67  Volume: 219
  Hydrophobic surface: 351.265  Hydrophilic surface: 87.283
 
 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.