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


CHEMBRIDGE-ZINC02836280

 MMsINC code: MMs00722847
Type: Neutral
Formula: C20H17ClN2O2S
SMILES:   Clc1ccc(cc1)CSC=1NC(=O)CC(C=1C#N)c1ccccc1OC
InChI:   InChI=1/C20H17ClN2O2S/c1-25-18-5-3-2-4-15(18)16-10-19(24)23-20(17(16)11-22)26-12-13-6-8-14(21)9-7-13/h2-9,16H,10,12H2,1H3,(H,23,24)/t16-/m1/s1

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)=77.3654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.887 g/mol  logS: -6.05654  SlogP: 4.88708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974954  Sterimol/B1: 3.53178  Sterimol/B2: 3.80916  Sterimol/B3: 5.50025
  Sterimol/B4: 6.672  Sterimol/L: 18.6761 
 
 Surface and Volume Properties
  Accessible surface: 632.905  Positive charged surface: 321.614  Negative charged surface: 311.291  Volume: 349.5
  Hydrophobic surface: 486.364  Hydrophilic surface: 146.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.