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


ASINEX-ZINC00079967

 MMsINC code: MMs00070948
Type: Neutral
Formula: C15H17FN2O4S
SMILES:   S(CC(N)C(OCC)=O)C1CC(=O)N(C1=O)c1ccc(F)cc1
InChI:   InChI=1/C15H17FN2O4S/c1-2-22-15(21)11(17)8-23-12-7-13(19)18(14(12)20)10-5-3-9(16)4-6-10/h3-6,11-12H,2,7-8,17H2,1H3/t11-,12-/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)=77.5244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.375 g/mol  logS: -3.61265  SlogP: 1.0812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944264  Sterimol/B1: 2.30189  Sterimol/B2: 4.22621  Sterimol/B3: 5.63999
  Sterimol/B4: 6.244  Sterimol/L: 16.9248 
 
 Surface and Volume Properties
  Accessible surface: 592.973  Positive charged surface: 348.035  Negative charged surface: 244.938  Volume: 298.25
  Hydrophobic surface: 391.975  Hydrophilic surface: 200.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.