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


PUBCHEM-ZINC05457384

 MMsINC code: MMs03275295
Type: Neutral
Formula: C19H20N2O4S
SMILES:   s1c2c(CCCC2)c(C(=O)Nc2ccccc2)c1NC(=O)C(OCC)=O
InChI:   InChI=1/C19H20N2O4S/c1-2-25-19(24)17(23)21-18-15(13-10-6-7-11-14(13)26-18)16(22)20-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,20,22)(H,21,23)

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)=98.2494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -5.34616  SlogP: 3.38074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535652  Sterimol/B1: 3.3412  Sterimol/B2: 3.61719  Sterimol/B3: 5.12644
  Sterimol/B4: 9.31495  Sterimol/L: 16.7732 
 
 Surface and Volume Properties
  Accessible surface: 639.422  Positive charged surface: 406.972  Negative charged surface: 232.45  Volume: 341.5
  Hydrophobic surface: 497.87  Hydrophilic surface: 141.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.