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CHEMDIV-ZINC06732734

 MMsINC code: MMs01004239
Type: Neutral
Formula: C22H16N2S2
SMILES:   s1c2c(nc1Cc1ccccc1)cc1sc(nc1c2)Cc1ccccc1
InChI:   InChI=1/C22H16N2S2/c1-3-7-15(8-4-1)11-21-23-17-13-20-18(14-19(17)25-21)24-22(26-20)12-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.516 g/mol  logS: -6.0246  SlogP: 6.08754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074257  Sterimol/B1: 2.50419  Sterimol/B2: 3.81343  Sterimol/B3: 4.03201
  Sterimol/B4: 6.218  Sterimol/L: 16.9725 
 
 Surface and Volume Properties
  Accessible surface: 640.067  Positive charged surface: 344.941  Negative charged surface: 295.126  Volume: 350.75
  Hydrophobic surface: 607.755  Hydrophilic surface: 32.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.