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


ENAMINE-ZINC03618406

 MMsINC code: MMs01525529
Type: Ionized
Formula: C22H18ClN2O6S-
SMILES:   Clc1ccc(cc1S(=O)([O-])=[NH])C(OC(C(=O)Nc1cc(OC)ccc1)c1ccccc1
)=O
InChI:   InChI=1/C22H19ClN2O6S/c1-30-17-9-5-8-16(13-17)25-21(26)20(14-6-3-2-4-7-14)31-22(27)15-10-11-18(23)19(12-15)32(24,28)29/h2-13,20H,1H3,(H3,24,25,26,28,29)/p-1/t20-/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)=92.1189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.913 g/mol  logS: -6.56661  SlogP: 3.9525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644205  Sterimol/B1: 3.481  Sterimol/B2: 4.59914  Sterimol/B3: 5.52401
  Sterimol/B4: 7.02369  Sterimol/L: 21.0292 
 
 Surface and Volume Properties
  Accessible surface: 733.689  Positive charged surface: 350.509  Negative charged surface: 383.181  Volume: 406.25
  Hydrophobic surface: 561.259  Hydrophilic surface: 172.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01525528
ENAMINE-ZINC03618406