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ASINEX-ZINC01358718

 MMsINC code: MMs00245289
Type: Neutral
Formula: C19H16N4OS3
SMILES:   s1cccc1CNC(=O)CSc1ncnc2c1snc2-c1ccc(cc1)C
InChI:   InChI=1/C19H16N4OS3/c1-12-4-6-13(7-5-12)16-17-18(27-23-16)19(22-11-21-17)26-10-15(24)20-9-14-3-2-8-25-14/h2-8,11H,9-10H2,1H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.562 g/mol  logS: -6.75357  SlogP: 4.79812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013327  Sterimol/B1: 2.56089  Sterimol/B2: 3.44135  Sterimol/B3: 3.78712
  Sterimol/B4: 6.46759  Sterimol/L: 22.3785 
 
 Surface and Volume Properties
  Accessible surface: 684.384  Positive charged surface: 411.647  Negative charged surface: 272.737  Volume: 364.625
  Hydrophobic surface: 524.737  Hydrophilic surface: 159.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.