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


ENAMINE-ZINC03214271

 MMsINC code: MMs01308802
Type: Neutral
Formula: C31H27N5O5S
SMILES:   S(=O)(=O)(Nc1ccccc1OC)c1cc(ccc1)C(=O)N\N=C\c1cn(nc1-c1ccc(OC
)cc1)-c1ccccc1
InChI:   InChI=1/C31H27N5O5S/c1-40-26-17-15-22(16-18-26)30-24(21-36(34-30)25-10-4-3-5-11-25)20-32-33-31(37)23-9-8-12-27(19-23)42(38,39)35-28-13-6-7-14-29(28)41-2/h3-21,35H,1-2H3,(H,33,37)/b32-20+

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)=177.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 581.653 g/mol  logS: -7.84984  SlogP: 5.1212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875852  Sterimol/B1: 2.1786  Sterimol/B2: 3.72838  Sterimol/B3: 6.37025
  Sterimol/B4: 11.7649  Sterimol/L: 21.8906 
 
 Surface and Volume Properties
  Accessible surface: 876.55  Positive charged surface: 523.714  Negative charged surface: 352.836  Volume: 528.625
  Hydrophobic surface: 708.008  Hydrophilic surface: 168.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.