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


PUBCHEM-ZINC03132394

 MMsINC code: MMs02999128
Type: Neutral
Formula: C16H22S
SMILES:   S(C\C=C(/CCC=C(C)C)\C)c1ccccc1
InChI:   InChI=1/C16H22S/c1-14(2)8-7-9-15(3)12-13-17-16-10-5-4-6-11-16/h4-6,8,10-12H,7,9,13H2,1-3H3/b15-12+

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)=56.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.418 g/mol  logS: -5.41717  SlogP: 5.4714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565355  Sterimol/B1: 2.19848  Sterimol/B2: 2.86741  Sterimol/B3: 4.9156
  Sterimol/B4: 6.02495  Sterimol/L: 18.0262 
 
 Surface and Volume Properties
  Accessible surface: 538.434  Positive charged surface: 329.648  Negative charged surface: 208.786  Volume: 275.875
  Hydrophobic surface: 480.37  Hydrophilic surface: 58.064
 
 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.