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


PUBCHEM-ZINC06425671

 MMsINC code: MMs03725174
Type: Neutral
Formula: C16H20N2O4S
SMILES:   S(C=1N(COCCO)C(=O)NC(=O)C=1C)c1cc(ccc1)CC
InChI:   InChI=1/C16H20N2O4S/c1-3-12-5-4-6-13(9-12)23-15-11(2)14(20)17-16(21)18(15)10-22-8-7-19/h4-6,9,19H,3,7-8,10H2,1-2H3,(H,17,20,21)

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)=30.3656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.412 g/mol  logS: -4.12925  SlogP: 2.09077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171706  Sterimol/B1: 3.3951  Sterimol/B2: 4.88069  Sterimol/B3: 4.9729
  Sterimol/B4: 6.43281  Sterimol/L: 14.6268 
 
 Surface and Volume Properties
  Accessible surface: 567.392  Positive charged surface: 369.941  Negative charged surface: 197.451  Volume: 309.625
  Hydrophobic surface: 361.155  Hydrophilic surface: 206.237
 
 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.