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


PUBCHEM-ZINC05413316

 MMsINC code: MMs03261245
Type: Neutral
Formula: C14H29NO3S2
SMILES:   S(S(O)(=O)=O)CCNCCCCCCC1CCCCC1
InChI:   InChI=1/C14H29NO3S2/c16-20(17,18)19-13-12-15-11-7-2-1-4-8-14-9-5-3-6-10-14/h14-15H,1-13H2,(H,16,17,18)

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)=-4.18024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.522 g/mol  logS: -5.54575  SlogP: 3.0771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359002  Sterimol/B1: 3.2858  Sterimol/B2: 3.56637  Sterimol/B3: 3.9212
  Sterimol/B4: 4.26702  Sterimol/L: 20.6797 
 
 Surface and Volume Properties
  Accessible surface: 619.686  Positive charged surface: 437.767  Negative charged surface: 181.918  Volume: 313
  Hydrophobic surface: 440.545  Hydrophilic surface: 179.141
 
 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: no related molecules available.