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


PUBCHEM-ZINC03612459

 MMsINC code: MMs03022071
Type: Neutral
Formula: C9H5ClN2O2S
SMILES:   Clc1ccc(cc1)C=1SC(=O)NC(=O)N=1
InChI:   InChI=1/C9H5ClN2O2S/c10-6-3-1-5(2-4-6)7-11-8(13)12-9(14)15-7/h1-4H,(H,12,13,14)

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)=13.7506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.67 g/mol  logS: -3.79162  SlogP: 2.663  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.1586e-07  Sterimol/B1: 2.17723  Sterimol/B2: 2.19277  Sterimol/B3: 2.52974
  Sterimol/B4: 5.21398  Sterimol/L: 13.3732 
 
 Surface and Volume Properties
  Accessible surface: 394.548  Positive charged surface: 145.705  Negative charged surface: 248.843  Volume: 190.125
  Hydrophobic surface: 211.331  Hydrophilic surface: 183.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.