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


PUBCHEM-ZINC05889258

 MMsINC code: MMs03430838
Type: Ionized
Formula: C10H13N4OS+
SMILES:   SCc1cc(cc2c1nc(nc2O)N)C[NH3+]
InChI:   InChI=1/C10H12N4OS/c11-3-5-1-6(4-16)8-7(2-5)9(15)14-10(12)13-8/h1-2,16H,3-4,11H2,(H3,12,13,14,15)/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)=-15.4583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.307 g/mol  logS: -3.0089  SlogP: 0.6221  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.055017  Sterimol/B1: 2.87088  Sterimol/B2: 3.37369  Sterimol/B3: 4.82776
  Sterimol/B4: 6.33595  Sterimol/L: 12.7032 
 
 Surface and Volume Properties
  Accessible surface: 446.655  Positive charged surface: 319.457  Negative charged surface: 122.644  Volume: 215.625
  Hydrophobic surface: 142.516  Hydrophilic surface: 304.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03430837
PUBCHEM-ZINC05889258