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


NCID-ZINC01665121

 MMsINC code: MMs02301290
Type: Neutral
Formula: C7H10N5S2+
SMILES:   S(C)c1nc(nc2[nH+]c(SC)[nH]c12)N
InChI:   InChI=1/C7H9N5S2/c1-13-5-3-4(10-6(8)12-5)11-7(9-3)14-2/h1-2H3,(H3,8,9,10,11,12)/p+1

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)=-42.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.324 g/mol  logS: -4.72597  SlogP: 0.798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424251  Sterimol/B1: 2.48679  Sterimol/B2: 2.53639  Sterimol/B3: 3.39275
  Sterimol/B4: 7.07443  Sterimol/L: 12.5201 
 
 Surface and Volume Properties
  Accessible surface: 425.09  Positive charged surface: 260.327  Negative charged surface: 164.764  Volume: 195.875
  Hydrophobic surface: 162.933  Hydrophilic surface: 262.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs02301291
NCID-ZINC01665121