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


PUBCHEM-ZINC06453304

 MMsINC code: MMs03741847
Type: Ionized
Formula: C20H20NO6S-
SMILES:   S(=O)(=O)(NC(CC#CCOC)C(=O)[O-])c1ccc(cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C20H21NO6S/c1-26-14-4-3-5-19(20(22)23)21-28(24,25)18-12-8-16(9-13-18)15-6-10-17(27-2)11-7-15/h6-13,19,21H,5,14H2,1-2H3,(H,22,23)/p-1/t19-/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)=61.4281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.447 g/mol  logS: -4.90871  SlogP: 0.798908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520087  Sterimol/B1: 2.33002  Sterimol/B2: 3.03233  Sterimol/B3: 5.2948
  Sterimol/B4: 6.28407  Sterimol/L: 23.0502 
 
 Surface and Volume Properties
  Accessible surface: 681.17  Positive charged surface: 413.575  Negative charged surface: 263.611  Volume: 369
  Hydrophobic surface: 487.806  Hydrophilic surface: 193.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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:


MMs03741846
PUBCHEM-ZINC06453304