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


PUBCHEM-ZINC00339745

 MMsINC code: MMs02658969
Type: Neutral
Formula: C13H13ClO2S
SMILES:   ClC1CC(S(=O)(=O)c2ccccc2)C=CC=C1
InChI:   InChI=1/C13H13ClO2S/c14-11-6-4-5-9-13(10-11)17(15,16)12-7-2-1-3-8-12/h1-9,11,13H,10H2/t11-,13-/m1/s1

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)=63.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.764 g/mol  logS: -3.6531  SlogP: 3.3723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119185  Sterimol/B1: 3.39765  Sterimol/B2: 3.78065  Sterimol/B3: 4.85389
  Sterimol/B4: 4.94092  Sterimol/L: 12.9893 
 
 Surface and Volume Properties
  Accessible surface: 443.638  Positive charged surface: 200.747  Negative charged surface: 242.891  Volume: 236.125
  Hydrophobic surface: 314.066  Hydrophilic surface: 129.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.