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


ASINEX-ZINC05016287

 MMsINC code: MMs00436185
Type: Neutral
Formula: C16H19N7OS2
SMILES:   s1c(nnc1NC(=O)CSc1nnnn1-c1ccc(cc1)C(C)C)CC
InChI:   InChI=1/C16H19N7OS2/c1-4-14-18-19-15(26-14)17-13(24)9-25-16-20-21-22-23(16)12-7-5-11(6-8-12)10(2)3/h5-8,10H,4,9H2,1-3H3,(H,17,19,24)

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)=88.0091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.508 g/mol  logS: -6.30953  SlogP: 2.93037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243578  Sterimol/B1: 2.40662  Sterimol/B2: 3.35252  Sterimol/B3: 4.27619
  Sterimol/B4: 8.46382  Sterimol/L: 19.6384 
 
 Surface and Volume Properties
  Accessible surface: 662.36  Positive charged surface: 358.259  Negative charged surface: 270.443  Volume: 347.125
  Hydrophobic surface: 433.019  Hydrophilic surface: 229.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.