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


ENAMINE-ZINC03378785

MMsINC code: MMs01405583

Type: Neutral
Formula: C21H25NO3S
SMILES:   s1c2CCC(Cc2cc1C(OCC(=O)N(C(C)C)c1ccccc1)=O)C
InChI:   InChI=1/C21H25NO3S/c1-14(2)22(17-7-5-4-6-8-17)20(23)13-25-21(24)19-12-16-11-15(3)9-10-18(16)26-19/h4-8,12,14-15H,9-11,13H2,1-3H3/t15-/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)=94.5523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.501 g/mol  logS: -5.72217  SlogP: 4.47124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035856  Sterimol/B1: 3.48708  Sterimol/B2: 3.88808  Sterimol/B3: 4.2254
  Sterimol/B4: 5.18146  Sterimol/L: 19.6716 
 
 Surface and Volume Properties
  Accessible surface: 664.626  Positive charged surface: 412.651  Negative charged surface: 251.975  Volume: 363.125
  Hydrophobic surface: 535.398  Hydrophilic surface: 129.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.