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


PUBCHEM-ZINC06636396

 MMsINC code: MMs03832622
Type: Neutral
Formula: C13H15N3OS
SMILES:   S1C(CCC)C(=O)N=C1N\N=C\c1ccccc1
InChI:   InChI=1/C13H15N3OS/c1-2-6-11-12(17)15-13(18-11)16-14-9-10-7-4-3-5-8-10/h3-5,7-9,11H,2,6H2,1H3,(H,15,16,17)/b14-9+/t11-/m1/s1

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)=47.6434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.349 g/mol  logS: -4.49321  SlogP: 2.4082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261881  Sterimol/B1: 2.43189  Sterimol/B2: 3.51306  Sterimol/B3: 4.46904
  Sterimol/B4: 4.57613  Sterimol/L: 17.5311 
 
 Surface and Volume Properties
  Accessible surface: 518.708  Positive charged surface: 307.976  Negative charged surface: 210.732  Volume: 250.875
  Hydrophobic surface: 340.222  Hydrophilic surface: 178.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.