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


ASINEX-ZINC00891417

 MMsINC code: MMs00209548
Type: Neutral
Formula: C18H14ClN5O2S
SMILES:   Clc1cc(NC(=O)CSc2nc3[nH]c4c(c3nn2)cccc4)c(OC)cc1
InChI:   InChI=1/C18H14ClN5O2S/c1-26-14-7-6-10(19)8-13(14)20-15(25)9-27-18-22-17-16(23-24-18)11-4-2-3-5-12(11)21-17/h2-8H,9H2,1H3,(H,20,25)(H,21,22,24)

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)=103.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.862 g/mol  logS: -7.55468  SlogP: 3.8989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00732905  Sterimol/B1: 2.35636  Sterimol/B2: 2.49311  Sterimol/B3: 3.25745
  Sterimol/B4: 8.56675  Sterimol/L: 20.6715 
 
 Surface and Volume Properties
  Accessible surface: 646.317  Positive charged surface: 349.349  Negative charged surface: 290.44  Volume: 338.875
  Hydrophobic surface: 472.464  Hydrophilic surface: 173.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.