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


PUBCHEM-ZINC00565946

 MMsINC code: MMs02704935
Type: Neutral
Formula: C12H11N5OS
SMILES:   S(CC(=O)N\N=C\c1ncccc1)c1ncccn1
InChI:   InChI=1/C12H11N5OS/c18-11(9-19-12-14-6-3-7-15-12)17-16-8-10-4-1-2-5-13-10/h1-8H,9H2,(H,17,18)/b16-8+

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)=69.3236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.32 g/mol  logS: -2.98537  SlogP: 1.114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0020732  Sterimol/B1: 2.37425  Sterimol/B2: 2.37584  Sterimol/B3: 3.03394
  Sterimol/B4: 4.79039  Sterimol/L: 18.6882 
 
 Surface and Volume Properties
  Accessible surface: 520.085  Positive charged surface: 344.748  Negative charged surface: 175.337  Volume: 248.625
  Hydrophobic surface: 353.104  Hydrophilic surface: 166.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.