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


ASINEX-ZINC00881559

 MMsINC code: MMs00206062
Type: Neutral
Formula: C19H18FN3O3S
SMILES:   S(CC(=O)c1cc(F)ccc1OC)c1nnc(n1C)COc1ccccc1
InChI:   InChI=1/C19H18FN3O3S/c1-23-18(11-26-14-6-4-3-5-7-14)21-22-19(23)27-12-16(24)15-10-13(20)8-9-17(15)25-2/h3-10H,11-12H2,1-2H3

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)=90.7274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.435 g/mol  logS: -5.59524  SlogP: 4.1424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027889  Sterimol/B1: 2.31739  Sterimol/B2: 2.691  Sterimol/B3: 4.6127
  Sterimol/B4: 7.63542  Sterimol/L: 20.9916 
 
 Surface and Volume Properties
  Accessible surface: 655.166  Positive charged surface: 394.711  Negative charged surface: 260.455  Volume: 346.875
  Hydrophobic surface: 537.291  Hydrophilic surface: 117.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.