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


PUBCHEM-ZINC05887350

 MMsINC code: MMs03429703
Type: Neutral
Formula: C8H19NS2
SMILES:   SCCN(CC(C)C)CCS
InChI:   InChI=1/C8H19NS2/c1-8(2)7-9(3-5-10)4-6-11/h8,10-11H,3-7H2,1-2H3

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)=42.3311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.379 g/mol  logS: -2.1961  SlogP: 1.804  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.215323  Sterimol/B1: 2.11513  Sterimol/B2: 2.87019  Sterimol/B3: 4.50052
  Sterimol/B4: 6.85377  Sterimol/L: 12.0992 
 
 Surface and Volume Properties
  Accessible surface: 420.839  Positive charged surface: 272.367  Negative charged surface: 148.472  Volume: 203.25
  Hydrophobic surface: 272.367  Hydrophilic surface: 148.472
 
 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


MMs03429704
PUBCHEM-ZINC05887350