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


CHEMDIV-ZINC02193979

 MMsINC code: MMs00871523
Type: Neutral
Formula: C17H14Cl2N2S
SMILES:   Clc1c(cccc1Cl)Cc1sc(nc1)Nc1ccc(cc1)C
InChI:   InChI=1/C17H14Cl2N2S/c1-11-5-7-13(8-6-11)21-17-20-10-14(22-17)9-12-3-2-4-15(18)16(12)19/h2-8,10H,9H2,1H3,(H,20,21)

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)=72.4104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.285 g/mol  logS: -6.37492  SlogP: 6.09269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808123  Sterimol/B1: 3.65323  Sterimol/B2: 3.89915  Sterimol/B3: 4.32027
  Sterimol/B4: 5.18462  Sterimol/L: 16.4566 
 
 Surface and Volume Properties
  Accessible surface: 573.018  Positive charged surface: 280.667  Negative charged surface: 292.351  Volume: 308.625
  Hydrophobic surface: 538.614  Hydrophilic surface: 34.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.