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


PUBCHEM-ZINC02136092

 MMsINC code: MMs02875235
Type: Neutral
Formula: C14H20N2O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(NC(=O)CCC(OCC)=O)cc1
InChI:   InChI=1/C14H20N2O5S/c1-4-21-14(18)10-9-13(17)15-11-5-7-12(8-6-11)22(19,20)16(2)3/h5-8H,4,9-10H2,1-3H3,(H,15,17)

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)=36.9853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.389 g/mol  logS: -1.99975  SlogP: 1.2187  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0249039  Sterimol/B1: 2.992  Sterimol/B2: 3.60169  Sterimol/B3: 3.606
  Sterimol/B4: 5.29298  Sterimol/L: 20.3535 
 
 Surface and Volume Properties
  Accessible surface: 596.251  Positive charged surface: 413.749  Negative charged surface: 182.502  Volume: 297.25
  Hydrophobic surface: 431.322  Hydrophilic surface: 164.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.