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


IFLAB-ZINC04162512

 MMsINC code: MMs02023088
Type: Neutral
Formula: C17H14F4N2O3S
SMILES:   s1cccc1C(=O)C1C(NC(=O)N(C)C1(O)C(F)(F)F)c1cc(F)ccc1
InChI:   InChI=1/C17H14F4N2O3S/c1-23-15(25)22-13(9-4-2-5-10(18)8-9)12(16(23,26)17(19,20)21)14(24)11-6-3-7-27-11/h2-8,12-13,26H,1H3,(H,22,25)/t12-,13-,16-/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)=83.6858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.368 g/mol  logS: -4.30887  SlogP: 3.8487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20476  Sterimol/B1: 3.68556  Sterimol/B2: 4.10775  Sterimol/B3: 5.02283
  Sterimol/B4: 5.4693  Sterimol/L: 12.7457 
 
 Surface and Volume Properties
  Accessible surface: 501.076  Positive charged surface: 243.972  Negative charged surface: 257.103  Volume: 308.875
  Hydrophobic surface: 330.707  Hydrophilic surface: 170.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.