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ASINEX-ZINC00933055

 MMsINC code: MMs00225673
Type: Neutral
Formula: C13H12N4OS3
SMILES:   s1c2ncnc(SCC(=O)Nc3sccn3)c2c(C)c1C
InChI:   InChI=1/C13H12N4OS3/c1-7-8(2)21-12-10(7)11(15-6-16-12)20-5-9(18)17-13-14-3-4-19-13/h3-4,6H,5H2,1-2H3,(H,14,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.464 g/mol  logS: -5.82699  SlogP: 3.49544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00777784  Sterimol/B1: 2.2782  Sterimol/B2: 2.51234  Sterimol/B3: 2.52406
  Sterimol/B4: 7.71474  Sterimol/L: 17.6165 
 
 Surface and Volume Properties
  Accessible surface: 542.511  Positive charged surface: 314.564  Negative charged surface: 223.208  Volume: 285
  Hydrophobic surface: 378.71  Hydrophilic surface: 163.801
 
 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.