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


ASINEX-ZINC04977035

 MMsINC code: MMs00420637
Type: Neutral
Formula: C15H14ClNO4S
SMILES:   Clc1cccc(N(S(=O)(=O)c2ccccc2)CC(O)=O)c1C
InChI:   InChI=1/C15H14ClNO4S/c1-11-13(16)8-5-9-14(11)17(10-15(18)19)22(20,21)12-6-3-2-4-7-12/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)=74.9368 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: 0.165731  Sterimol/B1: 2.41762  Sterimol/B2: 4.84283  Sterimol/B3: 5.54411
  Sterimol/B4: 6.41071  Sterimol/L: 12.3862 
 
 Surface and Volume Properties
  Accessible surface: 501.346  Positive charged surface: 234.706  Negative charged surface: 266.64  Volume: 284.625
  Hydrophobic surface: 363.112  Hydrophilic surface: 138.234
 
 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


MMs00420638
ASINEX-ZINC04977035