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


MAYBRIDGE-ZINC02162805

 MMsINC code: MMs02159412
Type: Neutral
Formula: C12H9ClO5S2
SMILES:   Clc1ccc(S(Oc2ccsc2C(OC)=O)(=O)=O)cc1
InChI:   InChI=1/C12H9ClO5S2/c1-17-12(14)11-10(6-7-19-11)18-20(15,16)9-4-2-8(13)3-5-9/h2-7H,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)=64.7771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.784 g/mol  logS: -4.4049  SlogP: 2.9558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719361  Sterimol/B1: 2.79601  Sterimol/B2: 3.67867  Sterimol/B3: 4.11383
  Sterimol/B4: 5.76706  Sterimol/L: 15.7306 
 
 Surface and Volume Properties
  Accessible surface: 491.525  Positive charged surface: 211.742  Negative charged surface: 279.783  Volume: 254
  Hydrophobic surface: 400.572  Hydrophilic surface: 90.953
 
 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.