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


PUBCHEM-ZINC00474144

 MMsINC code: MMs02688161
Type: Neutral
Formula: C14H11N3OS
SMILES:   s1cccc1\C=C\C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C14H11N3OS/c18-13(8-7-10-4-3-9-19-10)17-14-15-11-5-1-2-6-12(11)16-14/h1-9H,(H2,15,16,17,18)/b8-7+

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)=23.9059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.328 g/mol  logS: -4.6888  SlogP: 3.2763  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.07447e-07  Sterimol/B1: 2.17999  Sterimol/B2: 2.19001  Sterimol/B3: 2.95162
  Sterimol/B4: 4.83479  Sterimol/L: 17.6909 
 
 Surface and Volume Properties
  Accessible surface: 503.778  Positive charged surface: 242.741  Negative charged surface: 261.037  Volume: 245.125
  Hydrophobic surface: 396.476  Hydrophilic surface: 107.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.