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


ASINEX-ZINC00848390

 MMsINC code: MMs00191159
Type: Neutral
Formula: C19H15F3N2OS
SMILES:   s1c(cnc1NC(=O)c1ccc(cc1)C)Cc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C19H15F3N2OS/c1-12-5-7-14(8-6-12)17(25)24-18-23-11-16(26-18)10-13-3-2-4-15(9-13)19(20,21)22/h2-9,11H,10H2,1H3,(H,23,24,25)

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)=79.5186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.402 g/mol  logS: -6.31256  SlogP: 5.62489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596768  Sterimol/B1: 3.14205  Sterimol/B2: 4.15059  Sterimol/B3: 4.49954
  Sterimol/B4: 5.0406  Sterimol/L: 18.7707 
 
 Surface and Volume Properties
  Accessible surface: 615.587  Positive charged surface: 292.696  Negative charged surface: 322.891  Volume: 325.875
  Hydrophobic surface: 450.892  Hydrophilic surface: 164.695
 
 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.