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


MAYBRIDGE-ZINC04365213

 MMsINC code: MMs02171452
Type: Neutral
Formula: C9H4N3S2-
SMILES:   s1c2c(ncnc2[S-])c2cccnc12
InChI:   InChI=1/C9H5N3S2/c13-8-7-6(11-4-12-8)5-2-1-3-10-9(5)14-7/h1-4H,(H,11,12,13)/p-1

Download   format file 
Drug Similarity  |  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)=23.4834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.284 g/mol  logS: -4.57305  SlogP: 2.1453  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.17544e-08  Sterimol/B1: 2.34791  Sterimol/B2: 2.34809  Sterimol/B3: 3.08877
  Sterimol/B4: 5.42525  Sterimol/L: 11.8827 
 
 Surface and Volume Properties
  Accessible surface: 372.833  Positive charged surface: 175.978  Negative charged surface: 191.238  Volume: 181.875
  Hydrophobic surface: 198.291  Hydrophilic surface: 174.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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


MMs02171453
MAYBRIDGE-ZINC04365213