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


PUBCHEM-ZINC04499268

 MMsINC code: MMs03126269
Type: Neutral
Formula: C13H10ClNO2S2
SMILES:   Clc1ccc(cc1)\C=C/C(=O)C(C(=O)N)=C1SCS1
InChI:   InChI=1/C13H10ClNO2S2/c14-9-4-1-8(2-5-9)3-6-10(16)11(12(15)17)13-18-7-19-13/h1-6H,7H2,(H2,15,17)/b6-3-

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)=100.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.813 g/mol  logS: -5.68348  SlogP: 3.0567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0648804  Sterimol/B1: 2.23774  Sterimol/B2: 3.10919  Sterimol/B3: 4.18179
  Sterimol/B4: 6.59485  Sterimol/L: 15.1076 
 
 Surface and Volume Properties
  Accessible surface: 492.968  Positive charged surface: 187.598  Negative charged surface: 261.208  Volume: 258.875
  Hydrophobic surface: 301.476  Hydrophilic surface: 191.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.