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


PUBCHEM-ZINC00330652

 MMsINC code: MMs02656523
Type: Neutral
Formula: C5H8N2S
SMILES:   s1cc(nc1NC)C
InChI:   InChI=1/C5H8N2S/c1-4-3-8-5(6-2)7-4/h3H,1-2H3,(H,6,7)

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)=6.76312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.199 g/mol  logS: -0.9661  SlogP: 1.49322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305324  Sterimol/B1: 2.37645  Sterimol/B2: 2.46603  Sterimol/B3: 2.51203
  Sterimol/B4: 4.31138  Sterimol/L: 10.5939 
 
 Surface and Volume Properties
  Accessible surface: 311.043  Positive charged surface: 210.001  Negative charged surface: 101.042  Volume: 123.75
  Hydrophobic surface: 255.856  Hydrophilic surface: 55.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.