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


ASINEX-ZINC06678392

 MMsINC code: MMs00442586
Type: Neutral
Formula: C14H14FN3OS
SMILES:   S1C(C)C(=O)Nc2[nH]nc(c2C1c1ccc(F)cc1)C
InChI:   InChI=1/C14H14FN3OS/c1-7-11-12(9-3-5-10(15)6-4-9)20-8(2)14(19)16-13(11)18-17-7/h3-6,8,12H,1-2H3,(H2,16,17,18,19)/t8-,12+/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)=116.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.35 g/mol  logS: -4.15203  SlogP: 3.11592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121451  Sterimol/B1: 3.08848  Sterimol/B2: 3.4493  Sterimol/B3: 4.49781
  Sterimol/B4: 6.37766  Sterimol/L: 13.0056 
 
 Surface and Volume Properties
  Accessible surface: 456.211  Positive charged surface: 255.285  Negative charged surface: 200.926  Volume: 252.5
  Hydrophobic surface: 300.278  Hydrophilic surface: 155.933
 
 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.