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


NCID-ZINC01621622

 MMsINC code: MMs02269488
Type: Neutral
Formula: C7H16S2
SMILES:   S(CCC)CSCCC
InChI:   InChI=1/C7H16S2/c1-3-5-8-7-9-6-4-2/h3-7H2,1-2H3

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)=3.84635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.337 g/mol  logS: -2.33776  SlogP: 3.2303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616271  Sterimol/B1: 2.13566  Sterimol/B2: 2.93585  Sterimol/B3: 3.54819
  Sterimol/B4: 5.1992  Sterimol/L: 13.039 
 
 Surface and Volume Properties
  Accessible surface: 399.226  Positive charged surface: 283.829  Negative charged surface: 115.397  Volume: 178.75
  Hydrophobic surface: 285.162  Hydrophilic surface: 114.064
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.