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


NCID-ZINC01658817

 MMsINC code: MMs02296623
Type: Neutral
Formula: C8H9N5S2
SMILES:   S=C1N=C(NC(=S)N)c2c([nH]cc2C)N1
InChI:   InChI=1/C8H9N5S2/c1-3-2-10-5-4(3)6(11-7(9)14)13-8(15)12-5/h2H,1H3,(H5,9,10,11,12,13,14,15)

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)=42.0884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.327 g/mol  logS: -3.57049  SlogP: 0.61332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116602  Sterimol/B1: 2.27452  Sterimol/B2: 2.33886  Sterimol/B3: 2.51222
  Sterimol/B4: 9.3595  Sterimol/L: 11.3702 
 
 Surface and Volume Properties
  Accessible surface: 410.54  Positive charged surface: 203.451  Negative charged surface: 207.089  Volume: 200
  Hydrophobic surface: 117.384  Hydrophilic surface: 293.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.