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


ALFAAESAR-ZINC01081263

 MMsINC code: MMs00021190
Type: Neutral
Formula: C4H6N4OS
SMILES:   S=C1NC(=O)C(N)=C(N1)N
InChI:   InChI=1/C4H6N4OS/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)

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)=9.14001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.185 g/mol  logS: -1.45104  SlogP: -1.9228  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.79639e-06  Sterimol/B1: 2.32777  Sterimol/B2: 2.33823  Sterimol/B3: 3.79797
  Sterimol/B4: 4.47053  Sterimol/L: 9.81774 
 
 Surface and Volume Properties
  Accessible surface: 299.039  Positive charged surface: 168.987  Negative charged surface: 130.052  Volume: 126.125
  Hydrophobic surface: 8.78607  Hydrophilic surface: 290.25293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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.