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


ENAMINE-ZINC03262993

 MMsINC code: MMs01337839
Type: Neutral
Formula: C17H13FN2O3S
SMILES:   s1c2c(nc1COC(=O)CNC(=O)c1ccccc1F)cccc2
InChI:   InChI=1/C17H13FN2O3S/c18-12-6-2-1-5-11(12)17(22)19-9-16(21)23-10-15-20-13-7-3-4-8-14(13)24-15/h1-8H,9-10H2,(H,19,22)

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)=67.5984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.366 g/mol  logS: -4.51899  SlogP: 3.175  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0256957  Sterimol/B1: 2.54741  Sterimol/B2: 3.80117  Sterimol/B3: 4.07986
  Sterimol/B4: 5.5616  Sterimol/L: 20.4567 
 
 Surface and Volume Properties
  Accessible surface: 592.487  Positive charged surface: 309.353  Negative charged surface: 283.134  Volume: 300
  Hydrophobic surface: 479.119  Hydrophilic surface: 113.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.