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NCID-ZINC05518665

 MMsINC code: MMs02469712
Type: Neutral
Formula: C24H20N4OS2
SMILES:   SC(=S)n1nc(-c2ccccc2)c(N=Nc2ccc(OCC)cc2)c1-c1ccccc1
InChI:   InChI=1/C24H20N4OS2/c1-2-29-20-15-13-19(14-16-20)25-26-22-21(17-9-5-3-6-10-17)27-28(24(30)31)23(22)18-11-7-4-8-12-18/h3-16H,2H2,1H3,(H,30,31)/b26-25+

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Potential Energy
Epot(MMFF94)=177.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.583 g/mol  logS: -9.46069  SlogP: 7.094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408332  Sterimol/B1: 3.23993  Sterimol/B2: 3.42046  Sterimol/B3: 5.89793
  Sterimol/B4: 9.32763  Sterimol/L: 18.6489 
 
 Surface and Volume Properties
  Accessible surface: 720.482  Positive charged surface: 387.787  Negative charged surface: 332.695  Volume: 415.625
  Hydrophobic surface: 572.537  Hydrophilic surface: 147.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.