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


PUBCHEM-ZINC04638110

 MMsINC code: MMs03144179
Type: Neutral
Formula: C13H8F2N4S
SMILES:   S1C(=N)C(C#N)C(C(C#N)=C1N)c1cc(F)ccc1F
InChI:   InChI=1/C13H8F2N4S/c14-6-1-2-10(15)7(3-6)11-8(4-16)12(18)20-13(19)9(11)5-17/h1-3,8,11,18H,19H2/b18-12+/t8-,11+/m1/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)=62.9764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.297 g/mol  logS: -3.85701  SlogP: 2.60614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244266  Sterimol/B1: 4.08998  Sterimol/B2: 4.49916  Sterimol/B3: 4.5333
  Sterimol/B4: 5.02017  Sterimol/L: 11.8276 
 
 Surface and Volume Properties
  Accessible surface: 449.05  Positive charged surface: 188.349  Negative charged surface: 260.701  Volume: 235.375
  Hydrophobic surface: 191.175  Hydrophilic surface: 257.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03144180
PUBCHEM-ZINC04638110