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


PUBCHEM-ZINC06453261

 MMsINC code: MMs03741816
Type: Neutral
Formula: C14H17NO5S
SMILES:   s1ccc(C(OC)=O)c1NC(=O)C1CCCCC1C(O)=O
InChI:   InChI=1/C14H17NO5S/c1-20-14(19)10-6-7-21-12(10)15-11(16)8-4-2-3-5-9(8)13(17)18/h6-9H,2-5H2,1H3,(H,15,16)(H,17,18)/t8-,9+/m0/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)=47.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.358 g/mol  logS: -3.02533  SlogP: 2.3642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127782  Sterimol/B1: 2.53972  Sterimol/B2: 3.26449  Sterimol/B3: 4.65951
  Sterimol/B4: 7.03862  Sterimol/L: 14.2415 
 
 Surface and Volume Properties
  Accessible surface: 517.032  Positive charged surface: 343.016  Negative charged surface: 174.016  Volume: 272.875
  Hydrophobic surface: 394.809  Hydrophilic surface: 122.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03741817
PUBCHEM-ZINC06453261