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


PUBCHEM-ZINC04051715

 MMsINC code: MMs03088249
Type: Neutral
Formula: C21H15NS
SMILES:   S(c1ccc(cc1)-c1nc2c(cc1)cccc2)c1ccccc1
InChI:   InChI=1/C21H15NS/c1-2-7-18(8-3-1)23-19-13-10-17(11-14-19)21-15-12-16-6-4-5-9-20(16)22-21/h1-15H

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)=88.0856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.424 g/mol  logS: -7.21386  SlogP: 6.053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667772  Sterimol/B1: 2.41764  Sterimol/B2: 3.63724  Sterimol/B3: 4.72556
  Sterimol/B4: 6.09817  Sterimol/L: 18.4472 
 
 Surface and Volume Properties
  Accessible surface: 561.487  Positive charged surface: 280.901  Negative charged surface: 270.864  Volume: 310.75
  Hydrophobic surface: 506.544  Hydrophilic surface: 54.943
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.