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


PUBCHEM-ZINC00467384

 MMsINC code: MMs02687679
Type: Neutral
Formula: C14H10N2OS
SMILES:   S=C(N)\C(=C/c1oc(cc1)-c1ccccc1)\C#N
InChI:   InChI=1/C14H10N2OS/c15-9-11(14(16)18)8-12-6-7-13(17-12)10-4-2-1-3-5-10/h1-8H,(H2,16,18)/b11-8-

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)=48.6565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.313 g/mol  logS: -5.72992  SlogP: 3.13968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298506  Sterimol/B1: 3.07013  Sterimol/B2: 3.57905  Sterimol/B3: 4.05966
  Sterimol/B4: 5.83551  Sterimol/L: 14.7205 
 
 Surface and Volume Properties
  Accessible surface: 468.488  Positive charged surface: 212.735  Negative charged surface: 255.753  Volume: 242.125
  Hydrophobic surface: 287.025  Hydrophilic surface: 181.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.