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


ENAMINE-ZINC03304366

 MMsINC code: MMs01360248
Type: Neutral
Formula: C17H23NO4S
SMILES:   s1cccc1C(=O)CCC(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C17H23NO4S/c1-12-5-2-3-6-13(12)18-16(20)11-22-17(21)9-8-14(19)15-7-4-10-23-15/h4,7,10,12-13H,2-3,5-6,8-9,11H2,1H3,(H,18,20)/t12-,13-/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)=38.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.44 g/mol  logS: -3.51395  SlogP: 2.9491  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0244391  Sterimol/B1: 2.24202  Sterimol/B2: 2.52842  Sterimol/B3: 4.09312
  Sterimol/B4: 6.43079  Sterimol/L: 21.0643 
 
 Surface and Volume Properties
  Accessible surface: 622.945  Positive charged surface: 392.806  Negative charged surface: 230.139  Volume: 323.75
  Hydrophobic surface: 488.171  Hydrophilic surface: 134.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.