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


CHEMBLOCK-ZINC04753732

 MMsINC code: MMs00577335
Type: Neutral
Formula: C14H13ClN4OS
SMILES:   Clc1c(n(nc1C)CC(=O)Nc1sc2c(n1)cccc2)C
InChI:   InChI=1/C14H13ClN4OS/c1-8-13(15)9(2)19(18-8)7-12(20)17-14-16-10-5-3-4-6-11(10)21-14/h3-6H,7H2,1-2H3,(H,16,17,20)

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)=49.2986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.804 g/mol  logS: -4.35928  SlogP: 3.66814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708159  Sterimol/B1: 2.17553  Sterimol/B2: 2.70954  Sterimol/B3: 4.94331
  Sterimol/B4: 6.13916  Sterimol/L: 16.7669 
 
 Surface and Volume Properties
  Accessible surface: 548.744  Positive charged surface: 293.347  Negative charged surface: 255.397  Volume: 279.625
  Hydrophobic surface: 451.136  Hydrophilic surface: 97.608
 
 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.