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


PUBCHEM-ZINC05735224

 MMsINC code: MMs03365245
Type: Neutral
Formula: C18H23NO2S
SMILES:   S(CC(NC(C(O)c1ccc(O)cc1)C)C)c1ccccc1
InChI:   InChI=1/C18H23NO2S/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3/t13-,14+,18-/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)=85.9919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.453 g/mol  logS: -4.03105  SlogP: 3.68  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199323  Sterimol/B1: 2.45034  Sterimol/B2: 3.41956  Sterimol/B3: 4.83859
  Sterimol/B4: 8.40022  Sterimol/L: 13.7608 
 
 Surface and Volume Properties
  Accessible surface: 540.056  Positive charged surface: 337.684  Negative charged surface: 202.373  Volume: 318.375
  Hydrophobic surface: 410.496  Hydrophilic surface: 129.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03365246
PUBCHEM-ZINC05735224