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


PUBCHEM-ZINC00786485

 MMsINC code: MMs02738208
Type: Neutral
Formula: C13H10Cl2N2O4S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)Nc1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C13H10Cl2N2O4S/c1-8-2-4-10(17(18)19)7-12(8)16-22(20,21)13-6-9(14)3-5-11(13)15/h2-7,16H,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)=57.7853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.205 g/mol  logS: -5.466  SlogP: 4.01082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129895  Sterimol/B1: 3.60544  Sterimol/B2: 3.61096  Sterimol/B3: 4.37248
  Sterimol/B4: 7.56755  Sterimol/L: 12.4371 
 
 Surface and Volume Properties
  Accessible surface: 494.256  Positive charged surface: 167.462  Negative charged surface: 326.794  Volume: 278.125
  Hydrophobic surface: 366.584  Hydrophilic surface: 127.672
 
 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.