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


ENAMINE-ZINC05262284

MMsINC code: MMs01603631

Type: Neutral
Formula: C21H27NO4S
SMILES:   S(=O)(=O)(Nc1c(cccc1C(C)C)C(C)C)c1cc(cc(C)c1C)C(O)=O
InChI:   InChI=1/C21H27NO4S/c1-12(2)17-8-7-9-18(13(3)4)20(17)22-27(25,26)19-11-16(21(23)24)10-14(5)15(19)6/h7-13,22H,1-6H3,(H,23,24)

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)=91.8151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.516 g/mol  logS: -6.03233  SlogP: 5.04924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300016  Sterimol/B1: 4.20593  Sterimol/B2: 4.89021  Sterimol/B3: 5.97707
  Sterimol/B4: 6.5492  Sterimol/L: 13.6572 
 
 Surface and Volume Properties
  Accessible surface: 579.639  Positive charged surface: 343.683  Negative charged surface: 235.956  Volume: 369.375
  Hydrophobic surface: 364.59  Hydrophilic surface: 215.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01603632
ENAMINE-ZINC05262284