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ASINEX-ZINC05021984

 MMsINC code: MMs00438043
Type: Neutral
Formula: C18H14N4OS
SMILES:   S(CC(=O)c1c2c([nH]c1)cccc2)c1[nH]nc(n1)-c1ccccc1
InChI:   InChI=1/C18H14N4OS/c23-16(14-10-19-15-9-5-4-8-13(14)15)11-24-18-20-17(21-22-18)12-6-2-1-3-7-12/h1-10,19H,11H2,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.403 g/mol  logS: -6.68133  SlogP: 3.928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00184273  Sterimol/B1: 2.36678  Sterimol/B2: 2.38334  Sterimol/B3: 2.67808
  Sterimol/B4: 7.66867  Sterimol/L: 18.924 
 
 Surface and Volume Properties
  Accessible surface: 585.809  Positive charged surface: 304.282  Negative charged surface: 275.992  Volume: 310.5
  Hydrophobic surface: 396.984  Hydrophilic surface: 188.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.