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


ENAMINE-ZINC00081335

 MMsINC code: MMs01223330
Type: Neutral
Formula: C13H18S2
SMILES:   S1Cc2cc(C)c(cc2CSC1(C)C)C
InChI:   InChI=1/C13H18S2/c1-9-5-11-7-14-13(3,4)15-8-12(11)6-10(9)2/h5-6H,7-8H2,1-4H3

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)=65.8133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.419 g/mol  logS: -5.12282  SlogP: 5.05234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109595  Sterimol/B1: 2.52976  Sterimol/B2: 3.46905  Sterimol/B3: 3.7616
  Sterimol/B4: 5.42636  Sterimol/L: 12.1643 
 
 Surface and Volume Properties
  Accessible surface: 441.672  Positive charged surface: 267.576  Negative charged surface: 174.096  Volume: 241.25
  Hydrophobic surface: 331.701  Hydrophilic surface: 109.971
 
 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.