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ASINEX-ZINC00350168

 MMsINC code: MMs00122404
Type: Neutral
Formula: C16H11N3OS2
SMILES:   s1cccc1-c1[nH]c2cc(NC(=O)c3sccc3)ccc2n1
InChI:   InChI=1/C16H11N3OS2/c20-16(14-4-2-8-22-14)17-10-5-6-11-12(9-10)19-15(18-11)13-3-1-7-21-13/h1-9H,(H,17,20)(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.416 g/mol  logS: -5.88945  SlogP: 4.6052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00726843  Sterimol/B1: 2.55779  Sterimol/B2: 2.93852  Sterimol/B3: 4.14515
  Sterimol/B4: 4.25755  Sterimol/L: 19.187 
 
 Surface and Volume Properties
  Accessible surface: 550.862  Positive charged surface: 249.118  Negative charged surface: 301.744  Volume: 284.625
  Hydrophobic surface: 473.481  Hydrophilic surface: 77.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.