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


PUBCHEM-ZINC06512742

 MMsINC code: MMs03777251
Type: Neutral
Formula: C7H6ClNO3S
SMILES:   ClCS(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C7H6ClNO3S/c8-5-13(12)7-3-1-6(2-4-7)9(10)11/h1-4H,5H2/t13-/m1/s1

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)=52.7091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.648 g/mol  logS: -2.93606  SlogP: 1.8987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0705816  Sterimol/B1: 2.43955  Sterimol/B2: 2.94542  Sterimol/B3: 3.03822
  Sterimol/B4: 4.80414  Sterimol/L: 12.9182 
 
 Surface and Volume Properties
  Accessible surface: 377.661  Positive charged surface: 139.937  Negative charged surface: 237.724  Volume: 168.5
  Hydrophobic surface: 166.233  Hydrophilic surface: 211.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.