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


ENAMINE-ZINC05577053

MMsINC code: MMs01624615

Type: Neutral
Formula: C16H12ClNO2S
SMILES:   Clc1ccc(SCCC(Oc2ccc(cc2)C#N)=O)cc1
InChI:   InChI=1/C16H12ClNO2S/c17-13-3-7-15(8-4-13)21-10-9-16(19)20-14-5-1-12(11-18)2-6-14/h1-8H,9-10H2

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)=61.5603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.796 g/mol  logS: -5.51392  SlogP: 4.29948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350542  Sterimol/B1: 2.39707  Sterimol/B2: 3.76585  Sterimol/B3: 4.49118
  Sterimol/B4: 4.89331  Sterimol/L: 19.1024 
 
 Surface and Volume Properties
  Accessible surface: 572.89  Positive charged surface: 257.99  Negative charged surface: 314.9  Volume: 286.75
  Hydrophobic surface: 427.411  Hydrophilic surface: 145.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.