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


PUBCHEM-ZINC02764115

 MMsINC code: MMs02919536
Type: Ionized
Formula: C15H18NO5S-
SMILES:   s1c(C)c(CC)c(C(OC(C)C)=O)c1NC(=O)\C=C\C(=O)[O-]
InChI:   InChI=1/C15H19NO5S/c1-5-10-9(4)22-14(13(10)15(20)21-8(2)3)16-11(17)6-7-12(18)19/h6-8H,5H2,1-4H3,(H,16,17)(H,18,19)/p-1/b7-6+

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)=17.2987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.377 g/mol  logS: -4.33932  SlogP: 1.42869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572873  Sterimol/B1: 2.16441  Sterimol/B2: 4.47435  Sterimol/B3: 5.16167
  Sterimol/B4: 7.20024  Sterimol/L: 15.73 
 
 Surface and Volume Properties
  Accessible surface: 563.357  Positive charged surface: 307.506  Negative charged surface: 255.851  Volume: 296.75
  Hydrophobic surface: 335.059  Hydrophilic surface: 228.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs02919535
PUBCHEM-ZINC02764115