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


CHEMDIV-ZINC00258677

 MMsINC code: MMs00847009
Type: Ionized
Formula: C18H20NO4S-
SMILES:   S(=O)(=O)(NCc1ccc(cc1)C(=O)[O-])c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C18H21NO4S/c1-18(2,3)15-8-10-16(11-9-15)24(22,23)19-12-13-4-6-14(7-5-13)17(20)21/h4-11,19H,12H2,1-3H3,(H,20,21)/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)=32.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.427 g/mol  logS: -5.24019  SlogP: 2.0925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980839  Sterimol/B1: 2.58063  Sterimol/B2: 4.90009  Sterimol/B3: 5.47834
  Sterimol/B4: 6.85077  Sterimol/L: 14.5759 
 
 Surface and Volume Properties
  Accessible surface: 576.151  Positive charged surface: 301.19  Negative charged surface: 274.961  Volume: 326.375
  Hydrophobic surface: 352.227  Hydrophilic surface: 223.924
 
 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:


MMs00847008
CHEMDIV-ZINC00258677