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


ENAMINE-ZINC02626436

 MMsINC code: MMs01259108
Type: Neutral
Formula: C15H19NO4S
SMILES:   S(CCC(NC(=O)\C=C\c1ccc(OC)cc1)C(O)=O)C
InChI:   InChI=1/C15H19NO4S/c1-20-12-6-3-11(4-7-12)5-8-14(17)16-13(15(18)19)9-10-21-2/h3-8,13H,9-10H2,1-2H3,(H,16,17)(H,18,19)/b8-5+/t13-/m0/s1

Download   format file 
Drug Similarity  |  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)=59.6921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.386 g/mol  logS: -3.2767  SlogP: 2.0309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602236  Sterimol/B1: 2.4289  Sterimol/B2: 4.46755  Sterimol/B3: 4.77379
  Sterimol/B4: 6.86312  Sterimol/L: 16.9323 
 
 Surface and Volume Properties
  Accessible surface: 595.195  Positive charged surface: 356.209  Negative charged surface: 238.986  Volume: 294.125
  Hydrophobic surface: 420.287  Hydrophilic surface: 174.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01259109
ENAMINE-ZINC02626436