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


NCID-ZINC04769611

 MMsINC code: MMs02402387
Type: Neutral
Formula: C12H8Cl2O2S2
SMILES:   Clc1ccc(S(S(=O)c2ccc(Cl)cc2)=O)cc1
InChI:   InChI=1/C12H8Cl2O2S2/c13-9-1-5-11(6-2-9)17(15)18(16)12-7-3-10(14)4-8-12/h1-8H/t17-,18+

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)=73.7893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.232 g/mol  logS: -5.34006  SlogP: 3.8238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603677  Sterimol/B1: 2.3572  Sterimol/B2: 2.71573  Sterimol/B3: 4.45671
  Sterimol/B4: 4.6783  Sterimol/L: 17.1602 
 
 Surface and Volume Properties
  Accessible surface: 499.111  Positive charged surface: 184.707  Negative charged surface: 314.404  Volume: 251.25
  Hydrophobic surface: 418.03  Hydrophilic surface: 81.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.