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


IFLAB-ZINC03095732

 MMsINC code: MMs02005099
Type: Neutral
Formula: C16H11Cl2NO3S
SMILES:   Clc1c(Cl)c(O)c2c(cccc2)c1NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C16H11Cl2NO3S/c17-13-14(18)16(20)12-9-5-4-8-11(12)15(13)19-23(21,22)10-6-2-1-3-7-10/h1-9,19-20H

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)=85.6665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.24 g/mol  logS: -6.03123  SlogP: 4.653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305725  Sterimol/B1: 3.11733  Sterimol/B2: 4.19325  Sterimol/B3: 5.47654
  Sterimol/B4: 7.04801  Sterimol/L: 11.8841 
 
 Surface and Volume Properties
  Accessible surface: 512.809  Positive charged surface: 223.485  Negative charged surface: 283.981  Volume: 294.25
  Hydrophobic surface: 404.662  Hydrophilic surface: 108.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.