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


ASINEX-ZINC05001390

 MMsINC code: MMs00430550
Type: Neutral
Formula: C16H18F2N4OS
SMILES:   S(C)c1nnc(n1C)C1CCN(CC1)C(=O)c1cc(F)cc(F)c1
InChI:   InChI=1/C16H18F2N4OS/c1-21-14(19-20-16(21)24-2)10-3-5-22(6-4-10)15(23)11-7-12(17)9-13(18)8-11/h7-10H,3-6H2,1-2H3

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)=46.0012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.409 g/mol  logS: -4.21876  SlogP: 3.1942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104532  Sterimol/B1: 2.79653  Sterimol/B2: 2.99804  Sterimol/B3: 5.47617
  Sterimol/B4: 5.91732  Sterimol/L: 17.2945 
 
 Surface and Volume Properties
  Accessible surface: 575.75  Positive charged surface: 334.619  Negative charged surface: 241.132  Volume: 310.75
  Hydrophobic surface: 465.764  Hydrophilic surface: 109.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.