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


CHEMBLOCK-ZINC02503853

 MMsINC code: MMs00532534
Type: Neutral
Formula: C14H16F3NO4S
SMILES:   S(=O)(=O)(NC(CC(C)=C)(C(OC)=O)C(F)(F)F)c1ccccc1
InChI:   InChI=1/C14H16F3NO4S/c1-10(2)9-13(12(19)22-3,14(15,16)17)18-23(20,21)11-7-5-4-6-8-11/h4-8,18H,1,9H2,2-3H3/t13-/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)=99.2569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.345 g/mol  logS: -3.73602  SlogP: 2.8251  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.276192  Sterimol/B1: 3.35513  Sterimol/B2: 3.68922  Sterimol/B3: 5.43644
  Sterimol/B4: 5.54627  Sterimol/L: 12.0462 
 
 Surface and Volume Properties
  Accessible surface: 462.332  Positive charged surface: 233.792  Negative charged surface: 228.541  Volume: 279.5
  Hydrophobic surface: 301.491  Hydrophilic surface: 160.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.