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


KEYORGANICS-ZINC04090531

 MMsINC code: MMs02122163
Type: Ionized
Formula: C11H6ClO2S-
SMILES:   Clc1ccc(cc1)-c1ccsc1C(=O)[O-]
InChI:   InChI=1/C11H7ClO2S/c12-8-3-1-7(2-4-8)9-5-6-15-10(9)11(13)14/h1-6H,(H,13,14)/p-1

Download   format file 
Drug Similarity  |  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)=39.5871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.686 g/mol  logS: -4.58207  SlogP: 2.432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123397  Sterimol/B1: 2.56863  Sterimol/B2: 3.27712  Sterimol/B3: 3.48386
  Sterimol/B4: 6.08018  Sterimol/L: 12.6627 
 
 Surface and Volume Properties
  Accessible surface: 407.404  Positive charged surface: 127.184  Negative charged surface: 280.219  Volume: 197.875
  Hydrophobic surface: 329.139  Hydrophilic surface: 78.265
 
 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:


MMs02122162
KEYORGANICS-ZINC04090531