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


ASINEX-ZINC01379020

 MMsINC code: MMs00251865
Type: Neutral
Formula: C19H16ClN3O2S
SMILES:   Clc1ccccc1NC(=O)c1sc(nc1C)NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C19H16ClN3O2S/c1-11-6-5-7-13(10-11)17(24)23-19-21-12(2)16(26-19)18(25)22-15-9-4-3-8-14(15)20/h3-10H,1-2H3,(H,22,25)(H,21,23,24)

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)=87.2134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.875 g/mol  logS: -6.47075  SlogP: 4.91794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00892501  Sterimol/B1: 2.53123  Sterimol/B2: 2.68654  Sterimol/B3: 3.39336
  Sterimol/B4: 8.45904  Sterimol/L: 19.4663 
 
 Surface and Volume Properties
  Accessible surface: 637.817  Positive charged surface: 321.737  Negative charged surface: 316.08  Volume: 342.75
  Hydrophobic surface: 547.112  Hydrophilic surface: 90.705
 
 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.