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


KEYORGANICS-ZINC04089503

 MMsINC code: MMs02121939
Type: Ionized
Formula: C18H20NO4S-
SMILES:   S(=O)(=O)(NC(CC(=O)[O-])c1ccc(cc1)C(C)C)c1ccccc1
InChI:   InChI=1/C18H21NO4S/c1-13(2)14-8-10-15(11-9-14)17(12-18(20)21)19-24(22,23)16-6-4-3-5-7-16/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)/p-1/t17-/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)=13.3932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.427 g/mol  logS: -4.63333  SlogP: 2.0651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221797  Sterimol/B1: 3.76724  Sterimol/B2: 4.14259  Sterimol/B3: 4.61574
  Sterimol/B4: 7.27233  Sterimol/L: 12.9747 
 
 Surface and Volume Properties
  Accessible surface: 539.29  Positive charged surface: 299.358  Negative charged surface: 239.932  Volume: 326.5
  Hydrophobic surface: 340.069  Hydrophilic surface: 199.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02121938
KEYORGANICS-ZINC04089503