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


PUBCHEM-ZINC05824698

 MMsINC code: MMs03402080
Type: Neutral
Formula: C21H24OS2
SMILES:   s1cccc1\C=C\1/CC(C\C(=C\c2sccc2)\C/1=O)C(CC)(C)C
InChI:   InChI=1/C21H24OS2/c1-4-21(2,3)17-11-15(13-18-7-5-9-23-18)20(22)16(12-17)14-19-8-6-10-24-19/h5-10,13-14,17H,4,11-12H2,1-3H3/b15-13-,16-14+/t17-/m0/s1

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)=158.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.554 g/mol  logS: -7.10585  SlogP: 6.6919  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0767171  Sterimol/B1: 2.5066  Sterimol/B2: 3.01588  Sterimol/B3: 3.84181
  Sterimol/B4: 11.2847  Sterimol/L: 14.5339 
 
 Surface and Volume Properties
  Accessible surface: 590.946  Positive charged surface: 312.787  Negative charged surface: 278.159  Volume: 350.25
  Hydrophobic surface: 524.292  Hydrophilic surface: 66.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.