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


PUBCHEM-ZINC00745070

 MMsINC code: MMs02736156
Type: Neutral
Formula: C19H27NO4S
SMILES:   S1CC(N(C(=O)c2cc(OC)ccc2)C1C(C)C)C(OCC(C)C)=O
InChI:   InChI=1/C19H27NO4S/c1-12(2)10-24-19(22)16-11-25-18(13(3)4)20(16)17(21)14-7-6-8-15(9-14)23-5/h6-9,12-13,16,18H,10-11H2,1-5H3/t16-,18+/m1/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)=114.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.494 g/mol  logS: -4.36652  SlogP: 3.4341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177302  Sterimol/B1: 2.90553  Sterimol/B2: 3.46712  Sterimol/B3: 4.83684
  Sterimol/B4: 8.59074  Sterimol/L: 14.0533 
 
 Surface and Volume Properties
  Accessible surface: 595.461  Positive charged surface: 427.136  Negative charged surface: 168.325  Volume: 354.875
  Hydrophobic surface: 456.325  Hydrophilic surface: 139.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.