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


PUBCHEM-ZINC04376492

 MMsINC code: MMs03117664
Type: Neutral
Formula: C20H27NO3S
SMILES:   S1CC(N(C(=O)\C=C\c2ccccc2)C1C(C)C)C(OCCCC)=O
InChI:   InChI=1/C20H27NO3S/c1-4-5-13-24-20(23)17-14-25-19(15(2)3)21(17)18(22)12-11-16-9-7-6-8-10-16/h6-12,15,17,19H,4-5,13-14H2,1-3H3/b12-11+/t17-,19-/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)=81.5819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.506 g/mol  logS: -5.13541  SlogP: 3.9692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688932  Sterimol/B1: 2.52423  Sterimol/B2: 3.13295  Sterimol/B3: 3.48535
  Sterimol/B4: 10.9348  Sterimol/L: 16.7517 
 
 Surface and Volume Properties
  Accessible surface: 652.727  Positive charged surface: 417.619  Negative charged surface: 235.108  Volume: 362.5
  Hydrophobic surface: 524.944  Hydrophilic surface: 127.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.