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PUBCHEM-ZINC06234044

 MMsINC code: MMs03627567
Type: Neutral
Formula: C16H14N4OS2
SMILES:   s1cc(nc1NC(=O)c1cnc(SC)nc1)-c1ccc(cc1)C
InChI:   InChI=1/C16H14N4OS2/c1-10-3-5-11(6-4-10)13-9-23-16(19-13)20-14(21)12-7-17-15(22-2)18-8-12/h3-9H,1-2H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.447 g/mol  logS: -6.22134  SlogP: 3.88272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00324639  Sterimol/B1: 2.37875  Sterimol/B2: 2.5121  Sterimol/B3: 2.64371
  Sterimol/B4: 6.75672  Sterimol/L: 19.5801 
 
 Surface and Volume Properties
  Accessible surface: 595.681  Positive charged surface: 329.898  Negative charged surface: 265.782  Volume: 307
  Hydrophobic surface: 459.466  Hydrophilic surface: 136.215
 
 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.