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


IFLAB-ZINC05299383

 MMsINC code: MMs02089751
Type: Neutral
Formula: C13H8ClN3OS
SMILES:   Clc1ccc(cc1)C(=O)Nc1ncnc2sccc12
InChI:   InChI=1/C13H8ClN3OS/c14-9-3-1-8(2-4-9)12(18)17-11-10-5-6-19-13(10)16-7-15-11/h1-7H,(H,15,16,17,18)

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)=54.7458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.746 g/mol  logS: -5.56821  SlogP: 3.597  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.28359e-07  Sterimol/B1: 2.18377  Sterimol/B2: 2.18623  Sterimol/B3: 3.74219
  Sterimol/B4: 5.97889  Sterimol/L: 15.7526 
 
 Surface and Volume Properties
  Accessible surface: 473.33  Positive charged surface: 200.608  Negative charged surface: 267.157  Volume: 244.25
  Hydrophobic surface: 366.036  Hydrophilic surface: 107.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.