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


ASINEX-ZINC00925325

 MMsINC code: MMs00223223
Type: Neutral
Formula: C19H19N5OS2
SMILES:   s1c2N=Cn3c(nnc3SCC(=O)Nc3ccccc3CC)-c2c(C)c1C
InChI:   InChI=1/C19H19N5OS2/c1-4-13-7-5-6-8-14(13)21-15(25)9-26-19-23-22-17-16-11(2)12(3)27-18(16)20-10-24(17)19/h5-8,10H,4,9H2,1-3H3,(H,21,25)

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)=97.2954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.527 g/mol  logS: -7.8539  SlogP: 4.43811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114481  Sterimol/B1: 2.31838  Sterimol/B2: 2.50101  Sterimol/B3: 3.44165
  Sterimol/B4: 7.50099  Sterimol/L: 20.9935 
 
 Surface and Volume Properties
  Accessible surface: 649.252  Positive charged surface: 364.844  Negative charged surface: 284.408  Volume: 357.875
  Hydrophobic surface: 491.11  Hydrophilic surface: 158.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.