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ASINEX-ZINC04511793

 MMsINC code: MMs00346343
Type: Neutral
Formula: C13H7FN4OS
SMILES:   S1c2n(N=C1c1ccc(F)cc1)c(nn2)-c1occc1
InChI:   InChI=1/C13H7FN4OS/c14-9-5-3-8(4-6-9)12-17-18-11(10-2-1-7-19-10)15-16-13(18)20-12/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.29 g/mol  logS: -5.96365  SlogP: 2.9928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00174645  Sterimol/B1: 2.19476  Sterimol/B2: 2.41455  Sterimol/B3: 3.24533
  Sterimol/B4: 6.50537  Sterimol/L: 15.0619 
 
 Surface and Volume Properties
  Accessible surface: 479.978  Positive charged surface: 198.176  Negative charged surface: 281.802  Volume: 237.25
  Hydrophobic surface: 393.056  Hydrophilic surface: 86.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.