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


IFLAB-ZINC04121406

 MMsINC code: MMs02019257
Type: Neutral
Formula: C14H9F2N3OS
SMILES:   s1c2cc(F)ccc2nc1NNC(=O)c1ccc(F)cc1
InChI:   InChI=1/C14H9F2N3OS/c15-9-3-1-8(2-4-9)13(20)18-19-14-17-11-6-5-10(16)7-12(11)21-14/h1-7H,(H,17,19)(H,18,20)

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)=62.7605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.308 g/mol  logS: -4.92897  SlogP: 3.3314  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.11652e-07  Sterimol/B1: 2.17993  Sterimol/B2: 2.19007  Sterimol/B3: 3.15273
  Sterimol/B4: 5.33398  Sterimol/L: 16.908 
 
 Surface and Volume Properties
  Accessible surface: 503.149  Positive charged surface: 224.55  Negative charged surface: 278.599  Volume: 254.375
  Hydrophobic surface: 401.109  Hydrophilic surface: 102.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.