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


ENAMINE-ZINC03521076

 MMsINC code: MMs01488986
Type: Ionized
Formula: C22H19N2O6S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC(=O)C(OC(=O)c2ccccc2Oc2ccccc2)C)cc
1
InChI:   InChI=1/C22H20N2O6S/c1-15(21(25)24-16-11-13-18(14-12-16)31(23,27)28)29-22(26)19-9-5-6-10-20(19)30-17-7-3-2-4-8-17/h2-15H,1H3,(H3,23,24,25,27,28)/p-1/t15-/m0/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)=92.8889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.468 g/mol  logS: -6.12396  SlogP: 3.6345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734373  Sterimol/B1: 2.01786  Sterimol/B2: 5.31143  Sterimol/B3: 6.00616
  Sterimol/B4: 7.18981  Sterimol/L: 20.6835 
 
 Surface and Volume Properties
  Accessible surface: 724.034  Positive charged surface: 355.502  Negative charged surface: 368.532  Volume: 392.5
  Hydrophobic surface: 537.278  Hydrophilic surface: 186.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs01488985
ENAMINE-ZINC03521076