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


PUBCHEM-ZINC05592505

 MMsINC code: MMs03316624
Type: Ionized
Formula: C20H18NO3S-
SMILES:   s1c(nc(C)c1C(=O)[O-])-c1ccc(cc1)COc1ccc(cc1)CC
InChI:   InChI=1/C20H19NO3S/c1-3-14-6-10-17(11-7-14)24-12-15-4-8-16(9-5-15)19-21-13(2)18(25-19)20(22)23/h4-11H,3,12H2,1-2H3,(H,22,23)/p-1

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)=66.5565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -6.44375  SlogP: 3.88979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326351  Sterimol/B1: 3.01498  Sterimol/B2: 3.48164  Sterimol/B3: 3.78438
  Sterimol/B4: 5.35449  Sterimol/L: 21.6131 
 
 Surface and Volume Properties
  Accessible surface: 643.685  Positive charged surface: 354.354  Negative charged surface: 289.331  Volume: 336.625
  Hydrophobic surface: 514.626  Hydrophilic surface: 129.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03316623
PUBCHEM-ZINC05592505