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


ASINEX-ZINC01330227

 MMsINC code: MMs00237119
Type: Neutral
Formula: C19H21FN2O2S
SMILES:   s1c(ccc1C)C(=O)N(CC(=O)NC1CCCC1)c1ccccc1F
InChI:   InChI=1/C19H21FN2O2S/c1-13-10-11-17(25-13)19(24)22(16-9-5-4-8-15(16)20)12-18(23)21-14-6-2-3-7-14/h4-5,8-11,14H,2-3,6-7,12H2,1H3,(H,21,23)

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)=122.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.453 g/mol  logS: -4.79241  SlogP: 3.90122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810033  Sterimol/B1: 2.50694  Sterimol/B2: 4.7317  Sterimol/B3: 5.23469
  Sterimol/B4: 6.05288  Sterimol/L: 17.0012 
 
 Surface and Volume Properties
  Accessible surface: 595.927  Positive charged surface: 386.069  Negative charged surface: 209.858  Volume: 336.375
  Hydrophobic surface: 537.797  Hydrophilic surface: 58.13
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.