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


NCID-ZINC05758659

 MMsINC code: MMs02494890
Type: Neutral
Formula: C8H10N6OS
SMILES:   S(C(N)=N)c1ncnc2n(cnc12)COC
InChI:   InChI=1/C8H10N6OS/c1-15-4-14-3-13-5-6(14)11-2-12-7(5)16-8(9)10/h2-3H,4H2,1H3,(H3,9,10)

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)=36.3306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.275 g/mol  logS: -3.08203  SlogP: 0.68217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00830699  Sterimol/B1: 2.37386  Sterimol/B2: 2.37625  Sterimol/B3: 3.00449
  Sterimol/B4: 5.36779  Sterimol/L: 15.4392 
 
 Surface and Volume Properties
  Accessible surface: 437.843  Positive charged surface: 346.328  Negative charged surface: 91.5147  Volume: 204.125
  Hydrophobic surface: 199.985  Hydrophilic surface: 237.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.