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ASINEX-ZINC05017226

 MMsINC code: MMs00436471
Type: Neutral
Formula: C17H17N3OS2
SMILES:   s1c2ncnc(SCC(=O)Nc3cc(cc(c3)C)C)c2cc1C
InChI:   InChI=1/C17H17N3OS2/c1-10-4-11(2)6-13(5-10)20-15(21)8-22-16-14-7-12(3)23-17(14)19-9-18-16/h4-7,9H,8H2,1-3H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.475 g/mol  logS: -7.14299  SlogP: 4.34736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235784  Sterimol/B1: 2.29276  Sterimol/B2: 4.14998  Sterimol/B3: 4.2751
  Sterimol/B4: 6.29888  Sterimol/L: 18.3555 
 
 Surface and Volume Properties
  Accessible surface: 609.314  Positive charged surface: 357.457  Negative charged surface: 246.998  Volume: 319.75
  Hydrophobic surface: 467.95  Hydrophilic surface: 141.364
 
 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.