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CHEMBLOCK-ZINC00108187

 MMsINC code: MMs00498823
Type: Neutral
Formula: C19H14FN3S
SMILES:   s1c2ncnc(Nc3ccc(F)cc3)c2c(C)c1-c1ccccc1
InChI:   InChI=1/C19H14FN3S/c1-12-16-18(23-15-9-7-14(20)8-10-15)21-11-22-19(16)24-17(12)13-5-3-2-4-6-13/h2-11H,1H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.406 g/mol  logS: -7.33488  SlogP: 5.54942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332107  Sterimol/B1: 2.87684  Sterimol/B2: 3.05407  Sterimol/B3: 3.31504
  Sterimol/B4: 6.53212  Sterimol/L: 17.2359 
 
 Surface and Volume Properties
  Accessible surface: 554.178  Positive charged surface: 285.496  Negative charged surface: 263.822  Volume: 305.625
  Hydrophobic surface: 485.96  Hydrophilic surface: 68.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.