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


PUBCHEM-ZINC05337042

 MMsINC code: MMs03243789
Type: Neutral
Formula: C12H16S
SMILES:   S(C(CC=C)CC)c1ccccc1
InChI:   InChI=1/C12H16S/c1-3-8-11(4-2)13-12-9-6-5-7-10-12/h3,5-7,9-11H,1,4,8H2,2H3/t11-/m0/s1

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)=90.8344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.326 g/mol  logS: -3.62686  SlogP: 4.1334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227911  Sterimol/B1: 2.33965  Sterimol/B2: 3.63237  Sterimol/B3: 4.26178
  Sterimol/B4: 7.95343  Sterimol/L: 11.0979 
 
 Surface and Volume Properties
  Accessible surface: 418.563  Positive charged surface: 239.038  Negative charged surface: 179.526  Volume: 207.125
  Hydrophobic surface: 324.351  Hydrophilic surface: 94.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.