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ASINEX-ZINC00413049

 MMsINC code: MMs00129913
Type: Neutral
Formula: C16H12N4OS2
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1sccn1)C)-c1ccccc1
InChI:   InChI=1/C16H12N4OS2/c1-10-12-9-13(14(21)18-16-17-7-8-22-16)23-15(12)20(19-10)11-5-3-2-4-6-11/h2-9H,1H3,(H,17,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.431 g/mol  logS: -5.71139  SlogP: 4.10422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149078  Sterimol/B1: 1.969  Sterimol/B2: 2.57079  Sterimol/B3: 2.96315
  Sterimol/B4: 9.39102  Sterimol/L: 17.6018 
 
 Surface and Volume Properties
  Accessible surface: 562.53  Positive charged surface: 279.238  Negative charged surface: 277.616  Volume: 297.75
  Hydrophobic surface: 479.088  Hydrophilic surface: 83.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.