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


PUBCHEM-ZINC03234415

 MMsINC code: MMs03008962
Type: Neutral
Formula: C22H18N2OS
SMILES:   S(CC(=O)Nc1cc(nc2c1cccc2)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H18N2OS/c1-15-12-21(19-8-4-5-9-20(19)23-15)24-22(25)14-26-18-11-10-16-6-2-3-7-17(16)13-18/h2-13H,14H2,1H3,(H,23,24,25)

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)=106.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.465 g/mol  logS: -7.18252  SlogP: 5.42722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00921828  Sterimol/B1: 2.04818  Sterimol/B2: 2.53944  Sterimol/B3: 3.04891
  Sterimol/B4: 8.88996  Sterimol/L: 19.7746 
 
 Surface and Volume Properties
  Accessible surface: 627.625  Positive charged surface: 338.459  Negative charged surface: 274.06  Volume: 345.5
  Hydrophobic surface: 542.053  Hydrophilic surface: 85.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.