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


MAYBRIDGE-ZINC00116210

 MMsINC code: MMs02134312
Type: Neutral
Formula: C15H12F3NO3S
SMILES:   s1ccc(C(OCC)=O)c1NC(=O)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C15H12F3NO3S/c1-2-22-14(21)11-7-8-23-13(11)19-12(20)9-3-5-10(6-4-9)15(16,17)18/h3-8H,2H2,1H3,(H,19,20)

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)=72.6786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.325 g/mol  logS: -5.08537  SlogP: 4.5074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00984377  Sterimol/B1: 2.38299  Sterimol/B2: 2.56073  Sterimol/B3: 2.81288
  Sterimol/B4: 8.19521  Sterimol/L: 16.2379 
 
 Surface and Volume Properties
  Accessible surface: 551.095  Positive charged surface: 246.563  Negative charged surface: 304.532  Volume: 279.25
  Hydrophobic surface: 364.356  Hydrophilic surface: 186.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.