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


PUBCHEM-ZINC05572162

 MMsINC code: MMs03310427
Type: Neutral
Formula: C23H18N2S
SMILES:   s1c2c(nc1Cc1c3c(n(c1)Cc1ccccc1)cccc3)cccc2
InChI:   InChI=1/C23H18N2S/c1-2-8-17(9-3-1)15-25-16-18(19-10-4-6-12-21(19)25)14-23-24-20-11-5-7-13-22(20)26-23/h1-13,16H,14-15H2

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)=78.5027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.477 g/mol  logS: -5.65655  SlogP: 6.15647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748342  Sterimol/B1: 3.35989  Sterimol/B2: 3.72739  Sterimol/B3: 4.35011
  Sterimol/B4: 7.50163  Sterimol/L: 17.8541 
 
 Surface and Volume Properties
  Accessible surface: 619.869  Positive charged surface: 340.829  Negative charged surface: 274.848  Volume: 352.5
  Hydrophobic surface: 573.604  Hydrophilic surface: 46.265
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.