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


NIH-ZINC02071329

 MMsINC code: MMs02523720
Type: Neutral
Formula: C17H16F3NO5S
SMILES:   S(=O)(=O)(N(C)c1ccc(cc1)C(O)(C(OC)=O)C(F)(F)F)c1ccccc1
InChI:   InChI=1/C17H16F3NO5S/c1-21(27(24,25)14-6-4-3-5-7-14)13-10-8-12(9-11-13)16(23,15(22)26-2)17(18,19)20/h3-11,23H,1-2H3/t16-/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)=107.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.377 g/mol  logS: -4.38448  SlogP: 3.166  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0990214  Sterimol/B1: 2.14501  Sterimol/B2: 4.27176  Sterimol/B3: 4.43657
  Sterimol/B4: 7.85295  Sterimol/L: 16.5223 
 
 Surface and Volume Properties
  Accessible surface: 591.104  Positive charged surface: 308.79  Negative charged surface: 282.314  Volume: 324.25
  Hydrophobic surface: 393.466  Hydrophilic surface: 197.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.