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NCID-ZINC01567248

 MMsINC code: MMs02228317
Type: Neutral
Formula: C22H16N2O2S3
SMILES:   s1cccc1\C=N\c1ccc(S(=O)(=O)c2ccc(\N=C\c3sccc3)cc2)cc1
InChI:   InChI=1/C22H16N2O2S3/c25-29(26,21-9-5-17(6-10-21)23-15-19-3-1-13-27-19)22-11-7-18(8-12-22)24-16-20-4-2-14-28-20/h1-16H/b23-15+,24-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.58 g/mol  logS: -6.81225  SlogP: 6.1436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438144  Sterimol/B1: 3.22776  Sterimol/B2: 3.76439  Sterimol/B3: 4.32248
  Sterimol/B4: 7.37218  Sterimol/L: 23.0768 
 
 Surface and Volume Properties
  Accessible surface: 712.474  Positive charged surface: 309.434  Negative charged surface: 403.041  Volume: 387.375
  Hydrophobic surface: 619.32  Hydrophilic surface: 93.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.