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


NCID-ZINC04097409

 MMsINC code: MMs02382601
Type: Neutral
Formula: C6H10OS2
SMILES:   S(SCC=C)(=O)CC=C
InChI:   InChI=1/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2/t9-/m1/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)=22.7617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.277 g/mol  logS: -1.94745  SlogP: 1.7553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057648  Sterimol/B1: 2.48878  Sterimol/B2: 3.01348  Sterimol/B3: 3.24899
  Sterimol/B4: 3.85998  Sterimol/L: 12.6536 
 
 Surface and Volume Properties
  Accessible surface: 363.425  Positive charged surface: 201.621  Negative charged surface: 161.805  Volume: 155.25
  Hydrophobic surface: 180.22  Hydrophilic surface: 183.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.