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


CHEMDIV-ZINC00754758

 MMsINC code: MMs00858551
Type: Neutral
Formula: C13H8ClN3O4S2
SMILES:   Clc1cc(C(O)=O)c(NS(=O)(=O)c2c3nsnc3ccc2)cc1
InChI:   InChI=1/C13H8ClN3O4S2/c14-7-4-5-9(8(6-7)13(18)19)17-23(20,21)11-3-1-2-10-12(11)16-22-15-10/h1-6,17H,(H,18,19)

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)=52.0906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.809 g/mol  logS: -4.26016  SlogP: 2.8437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334252  Sterimol/B1: 3.97741  Sterimol/B2: 4.33046  Sterimol/B3: 4.8686
  Sterimol/B4: 5.36184  Sterimol/L: 12.9661 
 
 Surface and Volume Properties
  Accessible surface: 480.535  Positive charged surface: 226.224  Negative charged surface: 254.311  Volume: 276.5
  Hydrophobic surface: 257.178  Hydrophilic surface: 223.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00858552
CHEMDIV-ZINC00754758