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


MAYBRIDGE-ZINC00146609

 MMsINC code: MMs02140746
Type: Neutral
Formula: C11H7Cl3N2OS
SMILES:   Clc1ccsc1C(=O)NNc1cc(Cl)ccc1Cl
InChI:   InChI=1/C11H7Cl3N2OS/c12-6-1-2-7(13)9(5-6)15-16-11(17)10-8(14)3-4-18-10/h1-5,15H,(H,16,17)

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)=65.7663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.615 g/mol  logS: -5.0617  SlogP: 4.4652  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.16282e-07  Sterimol/B1: 2.17658  Sterimol/B2: 2.19342  Sterimol/B3: 4.5205
  Sterimol/B4: 5.80513  Sterimol/L: 14.531 
 
 Surface and Volume Properties
  Accessible surface: 489.994  Positive charged surface: 139.456  Negative charged surface: 350.538  Volume: 247.125
  Hydrophobic surface: 441.835  Hydrophilic surface: 48.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.