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


PUBCHEM-ZINC06224936

 MMsINC code: MMs03619963
Type: Neutral
Formula: C22H23N2OS+
SMILES:   S\1c2c(N(CC)/C/1=C\c1[n+](c3cc(ccc3cc1)C)CC)cc(O)cc2
InChI:   InChI=1/C22H22N2OS/c1-4-23-17(9-8-16-7-6-15(3)12-19(16)23)13-22-24(5-2)20-14-18(25)10-11-21(20)26-22/h6-14H,4-5H2,1-3H3/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)=155.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.505 g/mol  logS: -5.65952  SlogP: 5.35822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224037  Sterimol/B1: 2.51339  Sterimol/B2: 3.04375  Sterimol/B3: 6.76575
  Sterimol/B4: 7.3099  Sterimol/L: 15.3531 
 
 Surface and Volume Properties
  Accessible surface: 596.104  Positive charged surface: 354.844  Negative charged surface: 237.709  Volume: 353.5
  Hydrophobic surface: 454.434  Hydrophilic surface: 141.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.