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


PUBCHEM-ZINC05138986

 MMsINC code: MMs03210995
Type: Neutral
Formula: C20H22N2O4S
SMILES:   SCC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C20H22N2O4S/c23-18(13-27)21-16(11-14-7-3-1-4-8-14)19(24)22-17(20(25)26)12-15-9-5-2-6-10-15/h1-10,16-17,27H,11-13H2,(H,21,23)(H,22,24)(H,25,26)/t16-,17-/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)=111.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -4.57872  SlogP: 1.45574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.226761  Sterimol/B1: 3.13195  Sterimol/B2: 5.09822  Sterimol/B3: 5.25286
  Sterimol/B4: 9.19519  Sterimol/L: 14.9366 
 
 Surface and Volume Properties
  Accessible surface: 657.186  Positive charged surface: 369.124  Negative charged surface: 288.062  Volume: 360.625
  Hydrophobic surface: 470.612  Hydrophilic surface: 186.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs03210996
PUBCHEM-ZINC05138986