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


PUBCHEM-ZINC04158356

 MMsINC code: MMs03095066
Type: Ionized
Formula: C20H19N2O4S-
SMILES:   S(=O)(=O)(N1C(Cc2c([nH]c3c2cccc3)C1C)C(=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C20H20N2O4S/c1-12-7-9-14(10-8-12)27(25,26)22-13(2)19-16(11-18(22)20(23)24)15-5-3-4-6-17(15)21-19/h3-10,13,18,21H,11H2,1-2H3,(H,23,24)/p-1/t13-,18+/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)=63.0652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -4.75045  SlogP: 1.99829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348869  Sterimol/B1: 2.06226  Sterimol/B2: 3.53198  Sterimol/B3: 5.17393
  Sterimol/B4: 9.45932  Sterimol/L: 12.1615 
 
 Surface and Volume Properties
  Accessible surface: 574.913  Positive charged surface: 302.907  Negative charged surface: 269.324  Volume: 347.125
  Hydrophobic surface: 417.583  Hydrophilic surface: 157.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03095065
PUBCHEM-ZINC04158356