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


ASINEX-ZINC00303702

 MMsINC code: MMs00114496
Type: Neutral
Formula: C8H8N4OS3
SMILES:   s1c(nnc1SCC(=O)Nc1sccn1)C
InChI:   InChI=1/C8H8N4OS3/c1-5-11-12-8(16-5)15-4-6(13)10-7-9-2-3-14-7/h2-3H,4H2,1H3,(H,9,10,13)

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)=37.0427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.377 g/mol  logS: -3.80458  SlogP: 2.03382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00639484  Sterimol/B1: 2.37606  Sterimol/B2: 2.51196  Sterimol/B3: 2.76317
  Sterimol/B4: 3.9345  Sterimol/L: 16.8402 
 
 Surface and Volume Properties
  Accessible surface: 466.265  Positive charged surface: 232.43  Negative charged surface: 233.835  Volume: 218.625
  Hydrophobic surface: 306.193  Hydrophilic surface: 160.072
 
 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.