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ASINEX-ZINC00527238

 MMsINC code: MMs00138076
Type: Neutral
Formula: C16H16N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2ccc(cc2)C)n1C
InChI:   InChI=1/C16H16N4OS2/c1-11-5-7-12(8-6-11)17-14(21)10-23-16-19-18-15(20(16)2)13-4-3-9-22-13/h3-9H,10H2,1-2H3,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.463 g/mol  logS: -6.27909  SlogP: 3.94202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010681  Sterimol/B1: 2.61211  Sterimol/B2: 3.03937  Sterimol/B3: 3.44785
  Sterimol/B4: 4.5537  Sterimol/L: 20.9906 
 
 Surface and Volume Properties
  Accessible surface: 601.772  Positive charged surface: 338.122  Negative charged surface: 263.651  Volume: 314.5
  Hydrophobic surface: 485.154  Hydrophilic surface: 116.618
 
 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.