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


APOLLO-ZINC00121471

 MMsINC code: MMs00043027
Type: Neutral
Formula: C5H6N2S2
SMILES:   s1cc(nc1C)C(=S)N
InChI:   InChI=1/C5H6N2S2/c1-3-7-4(2-9-3)5(6)8/h2H,1H3,(H2,6,8)

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)=19.8919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.249 g/mol  logS: -1.70523  SlogP: 1.08572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201706  Sterimol/B1: 2.33341  Sterimol/B2: 2.5119  Sterimol/B3: 2.79659
  Sterimol/B4: 4.60456  Sterimol/L: 10.7814 
 
 Surface and Volume Properties
  Accessible surface: 323.975  Positive charged surface: 149.813  Negative charged surface: 174.161  Volume: 134.625
  Hydrophobic surface: 180.821  Hydrophilic surface: 143.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.