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


CHEMDIV-ZINC00553092

 MMsINC code: MMs00855257
Type: Neutral
Formula: C20H17N2S+
SMILES:   s1cccc1-c1[nH+]c([nH]c1-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C20H16N2S/c1-14-7-5-10-16(13-14)20-21-18(15-8-3-2-4-9-15)19(22-20)17-11-6-12-23-17/h2-13H,1H3,(H,21,22)/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)=62.9429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.436 g/mol  logS: -7.5372  SlogP: 5.19972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536426  Sterimol/B1: 2.87555  Sterimol/B2: 4.35049  Sterimol/B3: 5.56895
  Sterimol/B4: 6.36543  Sterimol/L: 15.4598 
 
 Surface and Volume Properties
  Accessible surface: 579.985  Positive charged surface: 330.8  Negative charged surface: 249.185  Volume: 317.875
  Hydrophobic surface: 537.706  Hydrophilic surface: 42.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00855258
CHEMDIV-ZINC00553092