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


PUBCHEM-ZINC02079118

 MMsINC code: MMs02870351
Type: Ionized
Formula: C15H13ClNO4S-
SMILES:   Clc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc(ccc2)C)cc1
InChI:   InChI=1/C15H14ClNO4S/c1-11-3-2-4-13(9-11)17(10-15(18)19)22(20,21)14-7-5-12(16)6-8-14/h2-9H,10H2,1H3,(H,18,19)/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)=63.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.791 g/mol  logS: -4.5868  SlogP: 1.59362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165284  Sterimol/B1: 3.56868  Sterimol/B2: 4.61565  Sterimol/B3: 5.16002
  Sterimol/B4: 6.61636  Sterimol/L: 13.6817 
 
 Surface and Volume Properties
  Accessible surface: 523.463  Positive charged surface: 226.532  Negative charged surface: 296.932  Volume: 291.125
  Hydrophobic surface: 395.506  Hydrophilic surface: 127.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs02870350
PUBCHEM-ZINC02079118