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


CHEMBLOCK-ZINC02189778

 MMsINC code: MMs00530017
Type: Neutral
Formula: C20H13NS2
SMILES:   s1c2c(nc1SC1c3c(-c4c1cccc4)cccc3)cccc2
InChI:   InChI=1/C20H13NS2/c1-3-9-15-13(7-1)14-8-2-4-10-16(14)19(15)23-20-21-17-11-5-6-12-18(17)22-20/h1-12,19H

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)=87.0534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.463 g/mol  logS: -8.00981  SlogP: 6.2539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450084  Sterimol/B1: 3.55731  Sterimol/B2: 3.7567  Sterimol/B3: 3.7634
  Sterimol/B4: 7.6055  Sterimol/L: 16.4069 
 
 Surface and Volume Properties
  Accessible surface: 544.822  Positive charged surface: 255.022  Negative charged surface: 278.907  Volume: 307.625
  Hydrophobic surface: 482.832  Hydrophilic surface: 61.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.