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


NCID-ZINC01560269

 MMsINC code: MMs02222746
Type: Ionized
Formula: C11H14ClO3S-
SMILES:   ClCCCCCc1ccc(S(=O)(=O)[O-])cc1
InChI:   InChI=1/C11H15ClO3S/c12-9-3-1-2-4-10-5-7-11(8-6-10)16(13,14)15/h5-8H,1-4,9H2,(H,13,14,15)/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)=30.4504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.749 g/mol  logS: -3.53899  SlogP: 2.54227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0650664  Sterimol/B1: 2.43336  Sterimol/B2: 2.78311  Sterimol/B3: 4.22528
  Sterimol/B4: 4.85617  Sterimol/L: 16.3441 
 
 Surface and Volume Properties
  Accessible surface: 482.334  Positive charged surface: 225.602  Negative charged surface: 256.731  Volume: 227.375
  Hydrophobic surface: 296.177  Hydrophilic surface: 186.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs02222745
NCID-ZINC01560269