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CHEMBRIDGE-ZINC04805862

 MMsINC code: MMs00787479
Type: Neutral
Formula: C20H16N2OS2
SMILES:   s1cc(C(=O)Nc2sc3c(CCC3)c2C#N)c(-c2ccccc2)c1C
InChI:   InChI=1/C20H16N2OS2/c1-12-18(13-6-3-2-4-7-13)16(11-24-12)19(23)22-20-15(10-21)14-8-5-9-17(14)25-20/h2-4,6-7,11H,5,8-9H2,1H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.493 g/mol  logS: -6.63792  SlogP: 5.39764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377411  Sterimol/B1: 3.29563  Sterimol/B2: 3.52725  Sterimol/B3: 4.35264
  Sterimol/B4: 7.29789  Sterimol/L: 16.1121 
 
 Surface and Volume Properties
  Accessible surface: 604.633  Positive charged surface: 334.879  Negative charged surface: 269.754  Volume: 336.5
  Hydrophobic surface: 519.106  Hydrophilic surface: 85.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.