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


NCID-ZINC01567533

 MMsINC code: MMs02228560
Type: Neutral
Formula: C16H15NS
SMILES:   S(\C(=N/c1ccccc1)\C=C\c1ccccc1)C
InChI:   InChI=1/C16H15NS/c1-18-16(17-15-10-6-3-7-11-15)13-12-14-8-4-2-5-9-14/h2-13H,1H3/b13-12+,17-16+

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)=63.8595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.369 g/mol  logS: -5.16208  SlogP: 4.793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633021  Sterimol/B1: 2.56391  Sterimol/B2: 3.2912  Sterimol/B3: 3.42528
  Sterimol/B4: 9.44034  Sterimol/L: 12.5394 
 
 Surface and Volume Properties
  Accessible surface: 505.681  Positive charged surface: 266.604  Negative charged surface: 239.077  Volume: 261.25
  Hydrophobic surface: 462.732  Hydrophilic surface: 42.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.