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


ASINEX-ZINC04977036

 MMsINC code: MMs00420639
Type: Neutral
Formula: C15H14ClNO4S
SMILES:   Clc1cc(N(S(=O)(=O)c2ccccc2)CC(O)=O)ccc1C
InChI:   InChI=1/C15H14ClNO4S/c1-11-7-8-12(9-14(11)16)17(10-15(18)19)22(20,21)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,18,19)

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)=60.2264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.799 g/mol  logS: -4.0129  SlogP: 2.92832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144685  Sterimol/B1: 3.48268  Sterimol/B2: 4.39109  Sterimol/B3: 4.43658
  Sterimol/B4: 8.41159  Sterimol/L: 13.8478 
 
 Surface and Volume Properties
  Accessible surface: 535.012  Positive charged surface: 258.887  Negative charged surface: 276.125  Volume: 288.75
  Hydrophobic surface: 396.548  Hydrophilic surface: 138.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00420640
ASINEX-ZINC04977036