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


NCID-ZINC05854326

MMsINC code: MMs02508437

Type: Neutral
Formula: C23H22S2
SMILES:   S(Cc1ccccc1)C(SCc1ccccc1)\C=C/c1ccccc1
InChI:   InChI=1/C23H22S2/c1-4-10-20(11-5-1)16-17-23(24-18-21-12-6-2-7-13-21)25-19-22-14-8-3-9-15-22/h1-17,23H,18-19H2/b17-16-

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)=93.9933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.561 g/mol  logS: -7.26455  SlogP: 7.4255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118914  Sterimol/B1: 2.78315  Sterimol/B2: 3.54458  Sterimol/B3: 4.88272
  Sterimol/B4: 12.8784  Sterimol/L: 14.715 
 
 Surface and Volume Properties
  Accessible surface: 656.255  Positive charged surface: 346.923  Negative charged surface: 309.332  Volume: 370.75
  Hydrophobic surface: 600.335  Hydrophilic surface: 55.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.