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


PUBCHEM-ZINC00057186

 MMsINC code: MMs02630791
Type: Neutral
Formula: C8H9N5O2S
SMILES:   S(C(C(O)=O)C)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C8H9N5O2S/c1-3(7(14)15)16-6-4-5(11-2-10-4)12-8(9)13-6/h2-3H,1H3,(H,14,15)(H3,9,10,11,12,13)/t3-/m1/s1

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)=12.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.259 g/mol  logS: -3.45027  SlogP: 0.5003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503605  Sterimol/B1: 2.35708  Sterimol/B2: 3.74184  Sterimol/B3: 4.5134
  Sterimol/B4: 4.87707  Sterimol/L: 12.9583 
 
 Surface and Volume Properties
  Accessible surface: 416.867  Positive charged surface: 281.084  Negative charged surface: 135.783  Volume: 195.875
  Hydrophobic surface: 126.251  Hydrophilic surface: 290.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02630792
PUBCHEM-ZINC00057186