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


ASINEX-ZINC04218065

 MMsINC code: MMs00319013
Type: Neutral
Formula: C16H15N5O2S2
SMILES:   s1c(C(=O)Nc2sc(nn2)C)c(nc1NC(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C16H15N5O2S2/c1-8-4-6-11(7-5-8)13(22)18-15-17-9(2)12(25-15)14(23)19-16-21-20-10(3)24-16/h4-7H,1-3H3,(H,17,18,22)(H,19,21,23)

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)=65.9152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.461 g/mol  logS: -5.66696  SlogP: 3.42446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00394934  Sterimol/B1: 2.1811  Sterimol/B2: 2.51223  Sterimol/B3: 3.55331
  Sterimol/B4: 7.02437  Sterimol/L: 21.1138 
 
 Surface and Volume Properties
  Accessible surface: 623.699  Positive charged surface: 324.856  Negative charged surface: 298.843  Volume: 323.375
  Hydrophobic surface: 472.11  Hydrophilic surface: 151.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.