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


PUBCHEM-ZINC02015381

 MMsINC code: MMs02851735
Type: Neutral
Formula: C6H14N2O2S2
SMILES:   S(C(SCCN)C(O)=O)CCN
InChI:   InChI=1/C6H14N2O2S2/c7-1-3-11-6(5(9)10)12-4-2-8/h6H,1-4,7-8H2,(H,9,10)

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)=33.4922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.322 g/mol  logS: -0.83359  SlogP: -0.2191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831853  Sterimol/B1: 2.72907  Sterimol/B2: 2.98184  Sterimol/B3: 3.50989
  Sterimol/B4: 6.49438  Sterimol/L: 11.7459 
 
 Surface and Volume Properties
  Accessible surface: 421.211  Positive charged surface: 301.784  Negative charged surface: 119.426  Volume: 189.875
  Hydrophobic surface: 151.36  Hydrophilic surface: 269.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02851736
PUBCHEM-ZINC02015381