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


ASINEX-ZINC04736219

 MMsINC code: MMs00367937
Type: Neutral
Formula: C17H18FN5OS2
SMILES:   s1cc(nc1NC(=O)C(Sc1nnc(n1CC)-c1ccc(F)cc1)C)C
InChI:   InChI=1/C17H18FN5OS2/c1-4-23-14(12-5-7-13(18)8-6-12)21-22-17(23)26-11(3)15(24)20-16-19-10(2)9-25-16/h5-9,11H,4H2,1-3H3,(H,19,20,24)/t11-/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)=76.0467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -6.91678  SlogP: 4.25472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217021  Sterimol/B1: 2.48206  Sterimol/B2: 2.81682  Sterimol/B3: 4.20995
  Sterimol/B4: 6.92195  Sterimol/L: 21.2666 
 
 Surface and Volume Properties
  Accessible surface: 638.222  Positive charged surface: 344.822  Negative charged surface: 293.4  Volume: 343.25
  Hydrophobic surface: 481.422  Hydrophilic surface: 156.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.