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


NCID-ZINC01580444

 MMsINC code: MMs02238045
Type: Neutral
Formula: C5H8IN2S+
SMILES:   Ic1n(C)c(SC)[nH+]c1
InChI:   InChI=1/C5H7IN2S/c1-8-4(6)3-7-5(8)9-2/h3H,1-2H3/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)=-3.69299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.103 g/mol  logS: -2.78464  SlogP: 1.5249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120885  Sterimol/B1: 1.969  Sterimol/B2: 3.13821  Sterimol/B3: 3.63915
  Sterimol/B4: 5.90932  Sterimol/L: 11.2078 
 
 Surface and Volume Properties
  Accessible surface: 353.708  Positive charged surface: 194.082  Negative charged surface: 159.626  Volume: 160.125
  Hydrophobic surface: 235.1  Hydrophilic surface: 118.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs02238046
NCID-ZINC01580444