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


PUBCHEM-ZINC03869863

 MMsINC code: MMs03078987
Type: Neutral
Formula: C8H17NOS2
SMILES:   SC(CCCCC(=O)N)CCS
InChI:   InChI=1/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10)/t7-/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)=11.9937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.362 g/mol  logS: -2.53502  SlogP: 1.6504  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0506816  Sterimol/B1: 2.69952  Sterimol/B2: 3.60427  Sterimol/B3: 3.63084
  Sterimol/B4: 3.64146  Sterimol/L: 15.8317 
 
 Surface and Volume Properties
  Accessible surface: 437.044  Positive charged surface: 287.501  Negative charged surface: 149.543  Volume: 202.25
  Hydrophobic surface: 236.384  Hydrophilic surface: 200.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.