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


NCID-ZINC01615411

 MMsINC code: MMs02265078
Type: Neutral
Formula: C7H5ClN2O4S
SMILES:   Clc1cc(S(O)(=O)=O)c2oc(nc2c1)N
InChI:   InChI=1/C7H5ClN2O4S/c8-3-1-4-6(14-7(9)10-4)5(2-3)15(11,12)13/h1-2H,(H2,9,10)(H,11,12,13)

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)=-11.9286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.646 g/mol  logS: -3.12187  SlogP: 0.7444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295523  Sterimol/B1: 2.39973  Sterimol/B2: 3.39198  Sterimol/B3: 3.39241
  Sterimol/B4: 6.75494  Sterimol/L: 10.8668 
 
 Surface and Volume Properties
  Accessible surface: 391.101  Positive charged surface: 166.547  Negative charged surface: 224.554  Volume: 174.25
  Hydrophobic surface: 148.514  Hydrophilic surface: 242.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02265079
NCID-ZINC01615411