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


MDPI-ZINC04273453

 MMsINC code: MMs02186598
Type: Neutral
Formula: C19H18N2O5S
SMILES:   S(O)(=O)(=O)c1ccccc1\N=C(\C)/C=1C(=O)N(c2c(cccc2)C=1O)CC
InChI:   InChI=1/C19H18N2O5S/c1-3-21-15-10-6-4-8-13(15)18(22)17(19(21)23)12(2)20-14-9-5-7-11-16(14)27(24,25)26/h4-11,22H,3H2,1-2H3,(H,24,25,26)/b20-12+

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)=83.8296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.428 g/mol  logS: -4.42749  SlogP: 2.7958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119242  Sterimol/B1: 2.43545  Sterimol/B2: 2.45406  Sterimol/B3: 6.5782
  Sterimol/B4: 7.33938  Sterimol/L: 16.2019 
 
 Surface and Volume Properties
  Accessible surface: 595.923  Positive charged surface: 326.198  Negative charged surface: 269.725  Volume: 337.25
  Hydrophobic surface: 421.966  Hydrophilic surface: 173.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02186599
MDPI-ZINC04273453