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


PUBCHEM-ZINC05383985

 MMsINC code: MMs03253880
Type: Neutral
Formula: C14H20S2
SMILES:   S(\C(\SC(C)C)=C\C(C)C)c1ccccc1
InChI:   InChI=1/C14H20S2/c1-11(2)10-14(15-12(3)4)16-13-8-6-5-7-9-13/h5-12H,1-4H3/b14-10+

Download   format file 
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)=56.7601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.446 g/mol  logS: -5.71771  SlogP: 5.4177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197398  Sterimol/B1: 2.51531  Sterimol/B2: 2.82407  Sterimol/B3: 4.99358
  Sterimol/B4: 7.06617  Sterimol/L: 12.8831 
 
 Surface and Volume Properties
  Accessible surface: 497.055  Positive charged surface: 303.712  Negative charged surface: 193.343  Volume: 265.75
  Hydrophobic surface: 375.192  Hydrophilic surface: 121.863
 
 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.