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


MAYBRIDGE-ZINC00072914

 MMsINC code: MMs02127608
Type: Neutral
Formula: C11H15FN2O2S
SMILES:   S=C(Nc1ccc(F)cc1)NC(CO)(CO)C
InChI:   InChI=1/C11H15FN2O2S/c1-11(6-15,7-16)14-10(17)13-9-4-2-8(12)3-5-9/h2-5,15-16H,6-7H2,1H3,(H2,13,14,17)

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)=132.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.317 g/mol  logS: -2.86194  SlogP: 0.8554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969453  Sterimol/B1: 2.29512  Sterimol/B2: 2.56507  Sterimol/B3: 4.80992
  Sterimol/B4: 5.33363  Sterimol/L: 13.6946 
 
 Surface and Volume Properties
  Accessible surface: 462.311  Positive charged surface: 290.542  Negative charged surface: 171.769  Volume: 229.125
  Hydrophobic surface: 286.532  Hydrophilic surface: 175.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.