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


NCID-ZINC01568352

 MMsINC code: MMs02229251
Type: Neutral
Formula: C12H18O4S2
SMILES:   S(=O)(=O)(C#CCCCCCCC#CS(=O)(=O)C)C
InChI:   InChI=1/C12H18O4S2/c1-17(13,14)11-9-7-5-3-4-6-8-10-12-18(2,15)16/h3-8H2,1-2H3

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)=34.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.404 g/mol  logS: -3.606  SlogP: 1.33802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240772  Sterimol/B1: 2.85629  Sterimol/B2: 3.63972  Sterimol/B3: 3.64674
  Sterimol/B4: 4.57529  Sterimol/L: 20.3621 
 
 Surface and Volume Properties
  Accessible surface: 585.935  Positive charged surface: 323.306  Negative charged surface: 262.629  Volume: 270.5
  Hydrophobic surface: 398.596  Hydrophilic surface: 187.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.