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


PUBCHEM-ZINC04165952

 MMsINC code: MMs03095444
Type: Neutral
Formula: C13H18N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C13H18N2O4S/c1-14-7-9-15(10-8-14)20(17,18)12-5-3-11(4-6-12)13(16)19-2/h3-6H,7-10H2,1-2H3

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)=62.5793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.363 g/mol  logS: -1.7269  SlogP: 0.4093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679403  Sterimol/B1: 2.3132  Sterimol/B2: 3.33521  Sterimol/B3: 4.44728
  Sterimol/B4: 5.61203  Sterimol/L: 16.6119 
 
 Surface and Volume Properties
  Accessible surface: 515.656  Positive charged surface: 376.012  Negative charged surface: 139.645  Volume: 269.375
  Hydrophobic surface: 417.452  Hydrophilic surface: 98.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03095445
PUBCHEM-ZINC04165952