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


CHEMSTAR-ZINC01774075

 MMsINC code: MMs01079155
Type: Ionized
Formula: C11H12Cl3O3S-
SMILES:   ClCC(Cc1ccc(S(=O)(=O)[O-])cc1)(CCl)CCl
InChI:   InChI=1/C11H13Cl3O3S/c12-6-11(7-13,8-14)5-9-1-3-10(4-2-9)18(15,16)17/h1-4H,5-8H2,(H,15,16,17)/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)=41.1044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.639 g/mol  logS: -3.78823  SlogP: 2.83597  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122337  Sterimol/B1: 2.63493  Sterimol/B2: 3.64112  Sterimol/B3: 3.96097
  Sterimol/B4: 6.06106  Sterimol/L: 14.2192 
 
 Surface and Volume Properties
  Accessible surface: 474.238  Positive charged surface: 152.874  Negative charged surface: 321.364  Volume: 257.75
  Hydrophobic surface: 200.939  Hydrophilic surface: 273.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:


MMs01079154
CHEMSTAR-ZINC01774075