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


AURORAFEINCHEMIE-ZINC04352884

 MMsINC code: MMs00469578
Type: Neutral
Formula: C36H32N2O4S2
SMILES:   S(=O)(=O)(NC(C(NS(=O)(=O)c1ccc(cc1)C)c1c2c(ccc1)cccc2)c1c2c(
ccc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C36H32N2O4S2/c1-25-17-21-29(22-18-25)43(39,40)37-35(33-15-7-11-27-9-3-5-13-31(27)33)36(34-16-8-12-28-10-4-6-14-32(28)34)38-44(41,42)30-23-19-26(2)20-24-30/h3-24,35-38H,1-2H3/t35-,36-/m1/s1

Download   format file 
Drug Similarity  |  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)=113.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 620.794 g/mol  logS: -11.0946  SlogP: 7.54024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222496  Sterimol/B1: 4.39554  Sterimol/B2: 4.59733  Sterimol/B3: 5.90362
  Sterimol/B4: 6.24333  Sterimol/L: 19.2043 
 
 Surface and Volume Properties
  Accessible surface: 819.048  Positive charged surface: 449.418  Negative charged surface: 367.898  Volume: 574.375
  Hydrophobic surface: 705.187  Hydrophilic surface: 113.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.