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


ALFAAESAR-ZINC04795011

 MMsINC code: MMs00025004
Type: Neutral
Formula: C27H30O5S
SMILES:   S1(OC(c2c1cccc2)(c1cc(C)c(O)cc1C(C)C)c1cc(C)c(O)cc1C(C)C)(=O
)=O
InChI:   InChI=1/C27H30O5S/c1-15(2)19-13-24(28)17(5)11-22(19)27(21-9-7-8-10-26(21)33(30,31)32-27)23-12-18(6)25(29)14-20(23)16(3)4/h7-16,28-29H,1-6H3

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)=160.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.598 g/mol  logS: -8.04409  SlogP: 6.28374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.448957  Sterimol/B1: 3.46856  Sterimol/B2: 4.12579  Sterimol/B3: 6.89223
  Sterimol/B4: 8.57142  Sterimol/L: 13.4599 
 
 Surface and Volume Properties
  Accessible surface: 651.814  Positive charged surface: 402.309  Negative charged surface: 249.506  Volume: 434
  Hydrophobic surface: 447.785  Hydrophilic surface: 204.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.