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


PUBCHEM-ZINC03622798

 MMsINC code: MMs03024796
Type: Ionized
Formula: C19H22NO4S-
SMILES:   S(=O)(=O)(NCC(CC(=O)[O-])c1ccccc1)c1ccc(C)c(C)c1C
InChI:   InChI=1/C19H23NO4S/c1-13-9-10-18(15(3)14(13)2)25(23,24)20-12-17(11-19(21)22)16-7-5-4-6-8-16/h4-10,17,20H,11-12H2,1-3H3,(H,21,22)/p-1/t17-/m1/s1

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)=39.7747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.454 g/mol  logS: -4.17331  SlogP: 1.81396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120571  Sterimol/B1: 2.55724  Sterimol/B2: 3.70621  Sterimol/B3: 5.48225
  Sterimol/B4: 7.04696  Sterimol/L: 15.2151 
 
 Surface and Volume Properties
  Accessible surface: 617.187  Positive charged surface: 318.998  Negative charged surface: 298.189  Volume: 343.25
  Hydrophobic surface: 460.136  Hydrophilic surface: 157.051
 
 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:


MMs03024795
PUBCHEM-ZINC03622798