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


PUBCHEM-ZINC03077953

 MMsINC code: MMs02990555
Type: Neutral
Formula: C19H15N2OS+
SMILES:   s1c2[n+](c(O)c1-c1ccccc1)c(cc(n2)-c1ccccc1)C
InChI:   InChI=1/C19H14N2OS/c1-13-12-16(14-8-4-2-5-9-14)20-19-21(13)18(22)17(23-19)15-10-6-3-7-11-15/h2-12H,1H3/p+1

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)=105.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.408 g/mol  logS: -6.74127  SlogP: 4.22982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00321396  Sterimol/B1: 2.10059  Sterimol/B2: 2.12771  Sterimol/B3: 2.4996
  Sterimol/B4: 7.48126  Sterimol/L: 18.1875 
 
 Surface and Volume Properties
  Accessible surface: 547.144  Positive charged surface: 281.048  Negative charged surface: 260.536  Volume: 299.25
  Hydrophobic surface: 489.319  Hydrophilic surface: 57.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.