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


MAYBRIDGE-ZINC04324096

 MMsINC code: MMs02166323
Type: Neutral
Formula: C14H10F3NO3S
SMILES:   s1ccc(C(OC)=O)c1NC(=O)c1ccc(cc1)C(F)(F)F
InChI:   InChI=1/C14H10F3NO3S/c1-21-13(20)10-6-7-22-12(10)18-11(19)8-2-4-9(5-3-8)14(15,16)17/h2-7H,1H3,(H,18,19)

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)=74.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.298 g/mol  logS: -4.75816  SlogP: 4.1173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0090103  Sterimol/B1: 1.969  Sterimol/B2: 2.37719  Sterimol/B3: 2.81578
  Sterimol/B4: 8.03286  Sterimol/L: 15.0321 
 
 Surface and Volume Properties
  Accessible surface: 516.847  Positive charged surface: 230.878  Negative charged surface: 285.97  Volume: 261.625
  Hydrophobic surface: 350.813  Hydrophilic surface: 166.034
 
 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.