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


ASINEX-ZINC04168681

 MMsINC code: MMs00313896
Type: Neutral
Formula: C21H18FN3S
SMILES:   s1cccc1C=1NN=C(c2cc(ccc2N=1)C(C)C)c1ccc(F)cc1
InChI:   InChI=1/C21H18FN3S/c1-13(2)15-7-10-18-17(12-15)20(14-5-8-16(22)9-6-14)24-25-21(23-18)19-4-3-11-26-19/h3-13H,1-2H3,(H,23,25)

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)=125.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.46 g/mol  logS: -7.48399  SlogP: 5.4445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918641  Sterimol/B1: 2.41503  Sterimol/B2: 2.46158  Sterimol/B3: 5.10221
  Sterimol/B4: 9.85518  Sterimol/L: 15.9022 
 
 Surface and Volume Properties
  Accessible surface: 613.017  Positive charged surface: 321.856  Negative charged surface: 291.16  Volume: 342.125
  Hydrophobic surface: 526.72  Hydrophilic surface: 86.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules: no related molecules available.