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


NCID-ZINC04353301

 MMsINC code: MMs02383693
Type: Neutral
Formula: C5H4N4S2
SMILES:   S=C1NC(=S)Nc2[nH]ncc12
InChI:   InChI=1/C5H4N4S2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)

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)=13.6184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.247 g/mol  logS: -3.15512  SlogP: 0.3852  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.13256e-07  Sterimol/B1: 2.33277  Sterimol/B2: 2.33528  Sterimol/B3: 4.44675
  Sterimol/B4: 4.61402  Sterimol/L: 10.356 
 
 Surface and Volume Properties
  Accessible surface: 330.689  Positive charged surface: 136.426  Negative charged surface: 194.263  Volume: 144.25
  Hydrophobic surface: 62.1023  Hydrophilic surface: 268.5867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.