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


ASINEX-ZINC00807858

 MMsINC code: MMs00173663
Type: Neutral
Formula: C22H18FN3O3S
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(OC)cc3)C(=O)c2c(-c2ccc(F)cc2)c1C
InChI:   InChI=1/C22H18FN3O3S/c1-13-19(14-3-5-15(23)6-4-14)20-21(30-13)24-12-26(22(20)28)11-18(27)25-16-7-9-17(29-2)10-8-16/h3-10,12H,11H2,1-2H3,(H,25,27)

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)=95.4701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.468 g/mol  logS: -7.02831  SlogP: 4.62552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759595  Sterimol/B1: 2.39502  Sterimol/B2: 4.80723  Sterimol/B3: 5.86104
  Sterimol/B4: 6.5824  Sterimol/L: 18.6322 
 
 Surface and Volume Properties
  Accessible surface: 677.298  Positive charged surface: 402.955  Negative charged surface: 274.343  Volume: 375.375
  Hydrophobic surface: 567.971  Hydrophilic surface: 109.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.