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


MAYBRIDGE-ZINC03179899

 MMsINC code: MMs02162069
Type: Neutral
Formula: C16H12F3NO4S
SMILES:   s1c(cc(NC(=O)CC(=O)C(F)(F)F)c1C(OC)=O)-c1ccccc1
InChI:   InChI=1/C16H12F3NO4S/c1-24-15(23)14-10(20-13(22)8-12(21)16(17,18)19)7-11(25-14)9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,20,22)

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)=91.6019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.335 g/mol  logS: -5.46681  SlogP: 4.0816  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0132597  Sterimol/B1: 2.38696  Sterimol/B2: 2.59096  Sterimol/B3: 2.68168
  Sterimol/B4: 11.5897  Sterimol/L: 15.3938 
 
 Surface and Volume Properties
  Accessible surface: 582.716  Positive charged surface: 274.707  Negative charged surface: 308.009  Volume: 296.5
  Hydrophobic surface: 375.503  Hydrophilic surface: 207.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02162070
MAYBRIDGE-ZINC03179899


MMs02162071
MAYBRIDGE-ZINC03179899


MMs02162072
MAYBRIDGE-ZINC03179899


MMs02162073
MAYBRIDGE-ZINC03179899