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


ENAMINE-ZINC03272734

 MMsINC code: MMs01343497
Type: Neutral
Formula: C22H20N2O4S2
SMILES:   s1cc(-c2cc(C)c(cc2)C)c(C(OCC)=O)c1NC1=NS(=O)(=O)c2c1cccc2
InChI:   InChI=1/C22H20N2O4S2/c1-4-28-22(25)19-17(15-10-9-13(2)14(3)11-15)12-29-21(19)23-20-16-7-5-6-8-18(16)30(26,27)24-20/h5-12H,4H2,1-3H3,(H,23,24)

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)=97.7663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.544 g/mol  logS: -7.89926  SlogP: 4.76964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525701  Sterimol/B1: 2.30691  Sterimol/B2: 2.54096  Sterimol/B3: 5.35289
  Sterimol/B4: 9.40244  Sterimol/L: 18.7966 
 
 Surface and Volume Properties
  Accessible surface: 696.299  Positive charged surface: 354.335  Negative charged surface: 341.964  Volume: 386.875
  Hydrophobic surface: 549.341  Hydrophilic surface: 146.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.