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


PUBCHEM-ZINC06257928

 MMsINC code: MMs03643612
Type: Neutral
Formula: C27H20N2S
SMILES:   s1c2c(nc1\C=C\c1ccc(N(c3ccccc3)c3ccccc3)cc1)cccc2
InChI:   InChI=1/C27H20N2S/c1-3-9-22(10-4-1)29(23-11-5-2-6-12-23)24-18-15-21(16-19-24)17-20-27-28-25-13-7-8-14-26(25)30-27/h1-20H/b20-17+

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)=131.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.537 g/mol  logS: -7.72422  SlogP: 7.9365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577126  Sterimol/B1: 2.4248  Sterimol/B2: 3.81252  Sterimol/B3: 4.47174
  Sterimol/B4: 9.62891  Sterimol/L: 20.3802 
 
 Surface and Volume Properties
  Accessible surface: 709.334  Positive charged surface: 362.213  Negative charged surface: 347.121  Volume: 404.875
  Hydrophobic surface: 676.364  Hydrophilic surface: 32.97
 
 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.