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


ENAMINE-ZINC03884855

 MMsINC code: MMs01526841
Type: Ionized
Formula: C19H22NO4S-
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1cc(cc(C)c1C)C(C)(C)C
InChI:   InChI=1/C19H23NO4S/c1-12-10-14(19(3,4)5)11-17(13(12)2)25(23,24)20-16-9-7-6-8-15(16)18(21)22/h6-11,20H,1-5H3,(H,21,22)/p-1

Download   format file 
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)=43.7079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.454 g/mol  logS: -5.93054  SlogP: 2.76524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.340723  Sterimol/B1: 2.34401  Sterimol/B2: 3.8494  Sterimol/B3: 5.90644
  Sterimol/B4: 9.59991  Sterimol/L: 11.1958 
 
 Surface and Volume Properties
  Accessible surface: 547.792  Positive charged surface: 303.163  Negative charged surface: 244.629  Volume: 341.75
  Hydrophobic surface: 379.405  Hydrophilic surface: 168.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs01526840
ENAMINE-ZINC03884855