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


PUBCHEM-ZINC06891917

 MMsINC code: MMs03892794
Type: Neutral
Formula: C14H19NO6S2
SMILES:   s1ccc(S(=O)(=O)N2CC(CCC2)C(OCC)=O)c1C(OC)=O
InChI:   InChI=1/C14H19NO6S2/c1-3-21-13(16)10-5-4-7-15(9-10)23(18,19)11-6-8-22-12(11)14(17)20-2/h6,8,10H,3-5,7,9H2,1-2H3/t10-/m1/s1

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)=31.8007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.439 g/mol  logS: -2.53108  SlogP: 1.4985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972708  Sterimol/B1: 2.97947  Sterimol/B2: 3.92501  Sterimol/B3: 4.12049
  Sterimol/B4: 6.20531  Sterimol/L: 18.1764 
 
 Surface and Volume Properties
  Accessible surface: 573.071  Positive charged surface: 365.21  Negative charged surface: 207.86  Volume: 306.875
  Hydrophobic surface: 437.704  Hydrophilic surface: 135.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.