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


NCID-ZINC04974260

 MMsINC code: MMs02422246
Type: Neutral
Formula: C28H38O4S
SMILES:   S(OC1CC2=CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C)(=O)(=O)c1ccc(cc
1)C
InChI:   InChI=1/C28H38O4S/c1-18-5-8-22(9-6-18)33(30,31)32-21-13-15-27(3)20(17-21)7-10-23-25-12-11-24(19(2)29)28(25,4)16-14-26(23)27/h5-9,21,23-26H,10-17H2,1-4H3/t21-,23+,24-,25-,26-,27-,28+/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)=162.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.674 g/mol  logS: -8.03431  SlogP: 6.23692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093848  Sterimol/B1: 2.16494  Sterimol/B2: 4.12439  Sterimol/B3: 4.33323
  Sterimol/B4: 6.93468  Sterimol/L: 20.3648 
 
 Surface and Volume Properties
  Accessible surface: 709.06  Positive charged surface: 451.35  Negative charged surface: 257.71  Volume: 456.375
  Hydrophobic surface: 595.324  Hydrophilic surface: 113.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.