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


CHEMDIV-ZINC06913967

 MMsINC code: MMs01060297
Type: Neutral
Formula: C20H19NO4S2
SMILES:   s1cc(-c2ccccc2)c(S(=O)(=O)Nc2cc(C)c(cc2)C)c1C(OC)=O
InChI:   InChI=1/C20H19NO4S2/c1-13-9-10-16(11-14(13)2)21-27(23,24)19-17(15-7-5-4-6-8-15)12-26-18(19)20(22)25-3/h4-12,21H,1-3H3

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)=103.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.507 g/mol  logS: -6.60934  SlogP: 4.61934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198862  Sterimol/B1: 2.99783  Sterimol/B2: 4.22195  Sterimol/B3: 4.48775
  Sterimol/B4: 9.53715  Sterimol/L: 14.3133 
 
 Surface and Volume Properties
  Accessible surface: 600.739  Positive charged surface: 351.384  Negative charged surface: 249.355  Volume: 356.875
  Hydrophobic surface: 529.007  Hydrophilic surface: 71.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.