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


ENAMINE-ZINC03226361

MMsINC code: MMs01316323

Type: Ionized
Formula: C16H13ClNO4S-
SMILES:   Clc1ccc(N(S(=O)(=O)c2cc(ccc2)C(=O)[O-])CC=C)cc1
InChI:   InChI=1/C16H14ClNO4S/c1-2-10-18(14-8-6-13(17)7-9-14)23(21,22)15-5-3-4-12(11-15)16(19)20/h2-9,11H,1,10H2,(H,19,20)/p-1

Download   format file 
Drug Similarity  |  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)=48.5651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.802 g/mol  logS: -4.58267  SlogP: 2.0848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239499  Sterimol/B1: 2.097  Sterimol/B2: 2.56554  Sterimol/B3: 6.37173
  Sterimol/B4: 7.74026  Sterimol/L: 14.3502 
 
 Surface and Volume Properties
  Accessible surface: 521.311  Positive charged surface: 217.056  Negative charged surface: 304.255  Volume: 301.125
  Hydrophobic surface: 348.981  Hydrophilic surface: 172.33
 
 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:


MMs01316322
ENAMINE-ZINC03226361