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


NCID-ZINC01631128

 MMsINC code: MMs02276183
Type: Neutral
Formula: C9H9N3S2
SMILES:   S=C(NC(=S)\N=C\c1ccccc1)N
InChI:   InChI=1/C9H9N3S2/c10-8(13)12-9(14)11-6-7-4-2-1-3-5-7/h1-6H,(H3,10,12,13,14)/b11-6+

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)=68.4583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.324 g/mol  logS: -4.33716  SlogP: 1.2236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00033686  Sterimol/B1: 2.33013  Sterimol/B2: 2.34486  Sterimol/B3: 3.2202
  Sterimol/B4: 6.37689  Sterimol/L: 12.9439 
 
 Surface and Volume Properties
  Accessible surface: 408.02  Positive charged surface: 201.657  Negative charged surface: 206.363  Volume: 200.375
  Hydrophobic surface: 184.942  Hydrophilic surface: 223.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.