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


CHEMDIV-ZINC04484154

 MMsINC code: MMs00936419
Type: Neutral
Formula: C17H13ClO5S
SMILES:   Clc1cc(S(=O)(=O)C2=Cc3c(OC2=O)c(OCC)ccc3)ccc1
InChI:   InChI=1/C17H13ClO5S/c1-2-22-14-8-3-5-11-9-15(17(19)23-16(11)14)24(20,21)13-7-4-6-12(18)10-13/h3-10H,2H2,1H3

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)=72.3996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.805 g/mol  logS: -5.88346  SlogP: 3.4725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852283  Sterimol/B1: 2.14518  Sterimol/B2: 4.78252  Sterimol/B3: 4.95564
  Sterimol/B4: 7.79467  Sterimol/L: 15.4709 
 
 Surface and Volume Properties
  Accessible surface: 572.375  Positive charged surface: 271.306  Negative charged surface: 301.069  Volume: 304.25
  Hydrophobic surface: 444.546  Hydrophilic surface: 127.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.