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


ENAMINE-ZINC03430520

 MMsINC code: MMs01437242
Type: Neutral
Formula: C22H21ClN2O6S
SMILES:   Clc1cc(cc(C)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)NCc2occc2)cc1)C
InChI:   InChI=1/C22H21ClN2O6S/c1-14-10-15(2)21(19(23)11-14)25-20(26)13-31-22(27)16-5-7-18(8-6-16)32(28,29)24-12-17-4-3-9-30-17/h3-11,24H,12-13H2,1-2H3,(H,25,26)

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)=85.6618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.937 g/mol  logS: -6.48917  SlogP: 4.09024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474902  Sterimol/B1: 2.41275  Sterimol/B2: 3.90037  Sterimol/B3: 5.41009
  Sterimol/B4: 8.00146  Sterimol/L: 21.5932 
 
 Surface and Volume Properties
  Accessible surface: 768.527  Positive charged surface: 376.937  Negative charged surface: 391.59  Volume: 413.875
  Hydrophobic surface: 592.041  Hydrophilic surface: 176.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.