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


PUBCHEM-ZINC06523117

 MMsINC code: MMs03781304
Type: Neutral
Formula: C15H18N2O4S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1C)c1cc(ccc1)C
InChI:   InChI=1/C15H18N2O4S/c1-10-4-3-5-12(8-10)22-14-11(2)13(19)16-15(20)17(14)9-21-7-6-18/h3-5,8,18H,6-7,9H2,1-2H3,(H,16,19,20)

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)=30.3801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.385 g/mol  logS: -3.61403  SlogP: 1.83682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20951  Sterimol/B1: 3.72163  Sterimol/B2: 3.77502  Sterimol/B3: 4.77856
  Sterimol/B4: 7.5103  Sterimol/L: 13.4765 
 
 Surface and Volume Properties
  Accessible surface: 543.788  Positive charged surface: 346.584  Negative charged surface: 197.204  Volume: 292.125
  Hydrophobic surface: 356.5  Hydrophilic surface: 187.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.