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


ASINEX-ZINC00814786

 MMsINC code: MMs00177892
Type: Neutral
Formula: C20H20FN3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N1CCC(CC1)C)C2=O)-c1ccc(F)cc1
InChI:   InChI=1/C20H20FN3O2S/c1-13-6-8-23(9-7-13)17(25)10-24-12-22-19-18(20(24)26)16(11-27-19)14-2-4-15(21)5-3-14/h2-5,11-13H,6-10H2,1H3

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)=56.8857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -6.00406  SlogP: 3.9283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712148  Sterimol/B1: 3.5988  Sterimol/B2: 3.77568  Sterimol/B3: 5.28214
  Sterimol/B4: 6.3005  Sterimol/L: 16.648 
 
 Surface and Volume Properties
  Accessible surface: 622.847  Positive charged surface: 377.264  Negative charged surface: 245.583  Volume: 348.875
  Hydrophobic surface: 520.394  Hydrophilic surface: 102.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.