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


PUBCHEM-ZINC05012438

 MMsINC code: MMs03189357
Type: Neutral
Formula: C14H13ClN2O4S
SMILES:   Clc1ccccc1CNS(=O)(=O)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C14H13ClN2O4S/c1-10-6-7-12(8-14(10)17(18)19)22(20,21)16-9-11-4-2-3-5-13(11)15/h2-8,16H,9H2,1H3

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)=44.5595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.787 g/mol  logS: -4.67575  SlogP: 3.30152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115709  Sterimol/B1: 3.11692  Sterimol/B2: 3.42934  Sterimol/B3: 5.12904
  Sterimol/B4: 6.21613  Sterimol/L: 15.3819 
 
 Surface and Volume Properties
  Accessible surface: 530.297  Positive charged surface: 220.169  Negative charged surface: 310.128  Volume: 281.875
  Hydrophobic surface: 380.221  Hydrophilic surface: 150.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.