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


ENAMINE-ZINC04218969

 MMsINC code: MMs01536048
Type: Neutral
Formula: C14H19NO5S
SMILES:   S(=O)(=O)(N1CC(O)CC1C(O)=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C14H19NO5S/c1-8-4-9(2)13(10(3)5-8)21(19,20)15-7-11(16)6-12(15)14(17)18/h4-5,11-12,16H,6-7H2,1-3H3,(H,17,18)/t11-,12+/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)=82.4392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.374 g/mol  logS: -2.23721  SlogP: 0.82036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163582  Sterimol/B1: 2.61282  Sterimol/B2: 4.72347  Sterimol/B3: 5.13638
  Sterimol/B4: 5.29527  Sterimol/L: 13.4212 
 
 Surface and Volume Properties
  Accessible surface: 483.193  Positive charged surface: 303.647  Negative charged surface: 179.546  Volume: 274.625
  Hydrophobic surface: 334.298  Hydrophilic surface: 148.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01536049
ENAMINE-ZINC04218969