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


NCID-ZINC05812601

 MMsINC code: MMs02501679
Type: Ionized
Formula: C12H17O2S3-
SMILES:   S(SCCCCCS(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C12H18O2S3/c1-11-5-7-12(8-6-11)16-15-9-3-2-4-10-17(13)14/h5-8H,2-4,9-10H2,1H3,(H,13,14)/p-1

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)=14.5472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.464 g/mol  logS: -4.83086  SlogP: 3.78472  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0431729  Sterimol/B1: 2.69327  Sterimol/B2: 2.95059  Sterimol/B3: 4.09636
  Sterimol/B4: 6.74362  Sterimol/L: 16.5917 
 
 Surface and Volume Properties
  Accessible surface: 537.697  Positive charged surface: 296.202  Negative charged surface: 241.495  Volume: 266.625
  Hydrophobic surface: 424.371  Hydrophilic surface: 113.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:  
   
Parent related molecule:


MMs02501678
NCID-ZINC05812601