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


PUBCHEM-ZINC04894143

 MMsINC code: MMs03182222
Type: Neutral
Formula: C13H12F2N4OS
SMILES:   S(C(C(=O)c1cc(F)c(F)cc1)C)c1nc(N)cc(n1)N
InChI:   InChI=1/C13H12F2N4OS/c1-6(21-13-18-10(16)5-11(17)19-13)12(20)7-2-3-8(14)9(15)4-7/h2-6H,1H3,(H4,16,17,18,19)/t6-/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)=24.5865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.328 g/mol  logS: -4.99158  SlogP: 2.2827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428695  Sterimol/B1: 2.21828  Sterimol/B2: 4.17714  Sterimol/B3: 4.32137
  Sterimol/B4: 4.67096  Sterimol/L: 15.7446 
 
 Surface and Volume Properties
  Accessible surface: 503.229  Positive charged surface: 263.439  Negative charged surface: 239.79  Volume: 259.375
  Hydrophobic surface: 255.198  Hydrophilic surface: 248.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.