logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06262195

MMsINC code: MMs03645261

Type: Neutral
Formula: C21H18N2S2
SMILES:   S(C(SC)=C(C(=C(C#N)C#N)c1ccc(cc1)-c1ccccc1)C)C
InChI:   InChI=1/C21H18N2S2/c1-15(21(24-2)25-3)20(19(13-22)14-23)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12H,1-3H3

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  

This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=105.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.521 g/mol  logS: -7.6926  SlogP: 6.11187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088732  Sterimol/B1: 2.03906  Sterimol/B2: 3.29401  Sterimol/B3: 5.79423
  Sterimol/B4: 7.34238  Sterimol/L: 17.6912 
 
 Surface and Volume Properties
  Accessible surface: 605.745  Positive charged surface: 285.726  Negative charged surface: 309.152  Volume: 359.25
  Hydrophobic surface: 450.316  Hydrophilic surface: 155.429
 
 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: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.