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


ASINEX-ZINC04967896

 MMsINC code: MMs00416772
Type: Neutral
Formula: C20H20FN3OS
SMILES:   s1c2c(nc1N1CC(CCC1)C(=O)NCc1ccccc1F)cccc2
InChI:   InChI=1/C20H20FN3OS/c21-16-8-2-1-6-14(16)12-22-19(25)15-7-5-11-24(13-15)20-23-17-9-3-4-10-18(17)26-20/h1-4,6,8-10,15H,5,7,11-13H2,(H,22,25)/t15-/m0/s1

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)=82.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.464 g/mol  logS: -5.14345  SlogP: 4.2346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482306  Sterimol/B1: 2.265  Sterimol/B2: 3.8174  Sterimol/B3: 4.50359
  Sterimol/B4: 8.09664  Sterimol/L: 17.046 
 
 Surface and Volume Properties
  Accessible surface: 631.386  Positive charged surface: 376.337  Negative charged surface: 255.05  Volume: 345
  Hydrophobic surface: 553.939  Hydrophilic surface: 77.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.