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


ASINEX-ZINC01331092

 MMsINC code: MMs00237538
Type: Neutral
Formula: C16H12ClN5OS
SMILES:   Clc1c2c([nH]c3nc(SCc4cccnc4)nnc23)c(OC)cc1
InChI:   InChI=1/C16H12ClN5OS/c1-23-11-5-4-10(17)12-13(11)19-15-14(12)21-22-16(20-15)24-8-9-3-2-6-18-7-9/h2-7H,8H2,1H3,(H,19,20,22)

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)=79.1508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.825 g/mol  logS: -6.06801  SlogP: 4.1218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232065  Sterimol/B1: 2.5098  Sterimol/B2: 3.47167  Sterimol/B3: 3.76594
  Sterimol/B4: 7.27977  Sterimol/L: 19.1648 
 
 Surface and Volume Properties
  Accessible surface: 578.369  Positive charged surface: 342.019  Negative charged surface: 230.527  Volume: 306.25
  Hydrophobic surface: 436.486  Hydrophilic surface: 141.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.