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


ASINEX-ZINC00803877

 MMsINC code: MMs00171583
Type: Neutral
Formula: C20H15ClN4OS
SMILES:   Clc1ccccc1CNC(=O)c1sc2nc(ccc2c1N)-c1ccncc1
InChI:   InChI=1/C20H15ClN4OS/c21-15-4-2-1-3-13(15)11-24-19(26)18-17(22)14-5-6-16(25-20(14)27-18)12-7-9-23-10-8-12/h1-10H,11,22H2,(H,24,26)

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)=76.3559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.886 g/mol  logS: -6.05083  SlogP: 4.7903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271873  Sterimol/B1: 2.4109  Sterimol/B2: 3.99462  Sterimol/B3: 5.90083
  Sterimol/B4: 7.16345  Sterimol/L: 18.9207 
 
 Surface and Volume Properties
  Accessible surface: 635.221  Positive charged surface: 335.948  Negative charged surface: 287.313  Volume: 348.875
  Hydrophobic surface: 512.49  Hydrophilic surface: 122.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.