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


NCID-ZINC04353400

 MMsINC code: MMs02383767
Type: Neutral
Formula: C5H6N5S+
SMILES:   S=C1N=C(N)c2[nH]c[nH+]c2N1
InChI:   InChI=1/C5H5N5S/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)/p+1

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)=-3.90645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.204 g/mol  logS: -2.41763  SlogP: -0.7555  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.13771e-08  Sterimol/B1: 2.33297  Sterimol/B2: 2.33303  Sterimol/B3: 4.08286
  Sterimol/B4: 5.00606  Sterimol/L: 10.3451 
 
 Surface and Volume Properties
  Accessible surface: 323.837  Positive charged surface: 217.45  Negative charged surface: 106.386  Volume: 140
  Hydrophobic surface: 21.8528  Hydrophilic surface: 301.9842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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.