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


CHEMDIV-ZINC06876752

 MMsINC code: MMs01051843
Type: Ionized
Formula: C13H10Cl2NO2S-
SMILES:   Clc1cc(NCc2sc(cc2C)C(=O)[O-])ccc1Cl
InChI:   InChI=1/C13H11Cl2NO2S/c1-7-4-11(13(17)18)19-12(7)6-16-8-2-3-9(14)10(15)5-8/h2-5,16H,6H2,1H3,(H,17,18)/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)=42.3871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.2 g/mol  logS: -4.76773  SlogP: 3.60532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102826  Sterimol/B1: 2.25236  Sterimol/B2: 3.87433  Sterimol/B3: 4.38347
  Sterimol/B4: 6.58088  Sterimol/L: 16.6975 
 
 Surface and Volume Properties
  Accessible surface: 513.378  Positive charged surface: 183.405  Negative charged surface: 329.973  Volume: 262.125
  Hydrophobic surface: 406.961  Hydrophilic surface: 106.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01051842
CHEMDIV-ZINC06876752