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


NCID-ZINC04522231

 MMsINC code: MMs02389038
Type: Neutral
Formula: C5H8N4S
SMILES:   SCc1nc(N)cc(n1)N
InChI:   InChI=1/C5H8N4S/c6-3-1-4(7)9-5(2-10)8-3/h1,10H,2H2,(H4,6,7,8,9)

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)=-3.82781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.213 g/mol  logS: -1.14586  SlogP: 0.3372  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0516754  Sterimol/B1: 2.50112  Sterimol/B2: 3.35208  Sterimol/B3: 4.54601
  Sterimol/B4: 4.54607  Sterimol/L: 10.1331 
 
 Surface and Volume Properties
  Accessible surface: 337.903  Positive charged surface: 225.299  Negative charged surface: 112.604  Volume: 139.5
  Hydrophobic surface: 96.8587  Hydrophilic surface: 241.0443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.