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


ASINEX-ZINC06678413

 MMsINC code: MMs00442606
Type: Neutral
Formula: C14H13F2N3OS
SMILES:   S1C(C)C(=O)Nc2[nH]nc(c2C1c1ccc(F)cc1F)C
InChI:   InChI=1/C14H13F2N3OS/c1-6-11-12(9-4-3-8(15)5-10(9)16)21-7(2)14(20)17-13(11)19-18-6/h3-5,7,12H,1-2H3,(H2,17,18,19,20)/t7-,12+/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)=125.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.34 g/mol  logS: -4.44701  SlogP: 3.25502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124988  Sterimol/B1: 3.38996  Sterimol/B2: 3.4078  Sterimol/B3: 4.20219
  Sterimol/B4: 6.33846  Sterimol/L: 12.9801 
 
 Surface and Volume Properties
  Accessible surface: 459.01  Positive charged surface: 246.559  Negative charged surface: 212.451  Volume: 252.75
  Hydrophobic surface: 309.575  Hydrophilic surface: 149.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.