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


PUBCHEM-ZINC05054858

 MMsINC code: MMs03194364
Type: Neutral
Formula: C15H11F3N2OS
SMILES:   S1c2c(N(c3c1cccc3)C(=O)CN)cc(cc2)C(F)(F)F
InChI:   InChI=1/C15H11F3N2OS/c16-15(17,18)9-5-6-13-11(7-9)20(14(21)8-19)10-3-1-2-4-12(10)22-13/h1-7H,8,19H2

Download   format file 
Drug Similarity  |  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)=191.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.326 g/mol  logS: -4.6568  SlogP: 4.1049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650069  Sterimol/B1: 2.63436  Sterimol/B2: 4.04017  Sterimol/B3: 4.44378
  Sterimol/B4: 6.06746  Sterimol/L: 13.4157 
 
 Surface and Volume Properties
  Accessible surface: 488.955  Positive charged surface: 216.422  Negative charged surface: 272.533  Volume: 257.75
  Hydrophobic surface: 260.456  Hydrophilic surface: 228.499
 
 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


MMs03194365
PUBCHEM-ZINC05054858