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


ENAMINE-ZINC02625070

 MMsINC code: MMs01258122
Type: Neutral
Formula: C25H19ClN4O3S
SMILES:   Clc1ccccc1NS(=O)(=O)c1cc2oc(nc2cc1)Nc1ccc(cc1)Cc1ccncc1
InChI:   InChI=1/C25H19ClN4O3S/c26-21-3-1-2-4-22(21)30-34(31,32)20-9-10-23-24(16-20)33-25(29-23)28-19-7-5-17(6-8-19)15-18-11-13-27-14-12-18/h1-14,16,30H,15H2,(H,28,29)

Download   format file 
Drug Similarity  |  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)=96.6624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.971 g/mol  logS: -7.49132  SlogP: 6.01137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791374  Sterimol/B1: 3.3682  Sterimol/B2: 3.53969  Sterimol/B3: 6.50148
  Sterimol/B4: 7.00374  Sterimol/L: 18.9904 
 
 Surface and Volume Properties
  Accessible surface: 750.339  Positive charged surface: 420.472  Negative charged surface: 329.867  Volume: 429.75
  Hydrophobic surface: 594.784  Hydrophilic surface: 155.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.