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


CHEMBLOCK-ZINC00117488

 MMsINC code: MMs00500070
Type: Tautomer
Formula: C18H13FN2S
SMILES:   s1cccc1-c1nc2c(n1Cc1ccccc1F)cccc2
InChI:   InChI=1/C18H13FN2S/c19-14-7-2-1-6-13(14)12-21-16-9-4-3-8-15(16)20-18(21)17-10-5-11-22-17/h1-11H,12H2

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)=73.5089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.38 g/mol  logS: -6.06968  SlogP: 5.2186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14024  Sterimol/B1: 2.52817  Sterimol/B2: 2.95787  Sterimol/B3: 4.03248
  Sterimol/B4: 8.93142  Sterimol/L: 13.3391 
 
 Surface and Volume Properties
  Accessible surface: 507.807  Positive charged surface: 261.019  Negative charged surface: 246.789  Volume: 283.875
  Hydrophobic surface: 477.05  Hydrophilic surface: 30.757
 
 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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00500069
CHEMBLOCK-ZINC00117488