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


ENAMINE-ZINC03521512

 MMsINC code: MMs01489317
Type: Ionized
Formula: C23H20ClN2O6S-
SMILES:   Clc1ccccc1COc1ccccc1C(OC(C(=O)Nc1ccc(S(=O)([O-])=[NH])cc1)C)
=O
InChI:   InChI=1/C23H21ClN2O6S/c1-15(22(27)26-17-10-12-18(13-11-17)33(25,29)30)32-23(28)19-7-3-5-9-21(19)31-14-16-6-2-4-8-20(16)24/h2-13,15H,14H2,1H3,(H3,25,26,27,29,30)/p-1/t15-/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)=96.6303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.94 g/mol  logS: -6.89382  SlogP: 4.341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881249  Sterimol/B1: 2.16821  Sterimol/B2: 4.89164  Sterimol/B3: 7.32973
  Sterimol/B4: 9.23604  Sterimol/L: 19.9254 
 
 Surface and Volume Properties
  Accessible surface: 767.442  Positive charged surface: 348.124  Negative charged surface: 419.318  Volume: 426.625
  Hydrophobic surface: 581.908  Hydrophilic surface: 185.534
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01489316
ENAMINE-ZINC03521512