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


NCID-ZINC01733322

 MMsINC code: MMs02355828
Type: Neutral
Formula: C13H10ClNO4S
SMILES:   ClC(S(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H10ClNO4S/c14-13(10-6-8-11(9-7-10)15(16)17)20(18,19)12-4-2-1-3-5-12/h1-9,13H/t13-/m0/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)=95.3405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.745 g/mol  logS: -4.72971  SlogP: 3.4016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338352  Sterimol/B1: 2.97516  Sterimol/B2: 3.72189  Sterimol/B3: 3.83871
  Sterimol/B4: 3.87895  Sterimol/L: 15.952 
 
 Surface and Volume Properties
  Accessible surface: 482.076  Positive charged surface: 173.01  Negative charged surface: 309.066  Volume: 251.875
  Hydrophobic surface: 309.55  Hydrophilic surface: 172.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.