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


PUBCHEM-ZINC03722427

 MMsINC code: MMs03056657
Type: Neutral
Formula: C16H13F2N3S
SMILES:   s1cccc1Cc1nn(c2NCCc12)-c1ccc(F)cc1F
InChI:   InChI=1/C16H13F2N3S/c17-10-3-4-15(13(18)8-10)21-16-12(5-6-19-16)14(20-21)9-11-2-1-7-22-11/h1-4,7-8,19H,5-6,9H2

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)=142.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.363 g/mol  logS: -4.18286  SlogP: 3.77074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978769  Sterimol/B1: 2.60599  Sterimol/B2: 2.81902  Sterimol/B3: 4.76361
  Sterimol/B4: 7.99574  Sterimol/L: 14.6113 
 
 Surface and Volume Properties
  Accessible surface: 519.96  Positive charged surface: 279.491  Negative charged surface: 240.468  Volume: 277
  Hydrophobic surface: 473.155  Hydrophilic surface: 46.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.