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


PUBCHEM-ZINC04217465

 MMsINC code: MMs03102436
Type: Neutral
Formula: C24H34O3S
SMILES:   S(C(=O)C)C1C2C3CCC4(OCCC4)C3(CCC2C2(C(C1)=CC(=O)CC2)C)C
InChI:   InChI=1/C24H34O3S/c1-15(25)28-20-14-16-13-17(26)5-9-22(16,2)18-6-10-23(3)19(21(18)20)7-11-24(23)8-4-12-27-24/h13,18-21H,4-12,14H2,1-3H3/t18-,19-,20+,21+,22-,23-,24-/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)=169.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.599 g/mol  logS: -5.29261  SlogP: 5.3257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.181644  Sterimol/B1: 2.22196  Sterimol/B2: 2.59733  Sterimol/B3: 5.20309
  Sterimol/B4: 9.14432  Sterimol/L: 15.4829 
 
 Surface and Volume Properties
  Accessible surface: 600.658  Positive charged surface: 407.685  Negative charged surface: 192.973  Volume: 392.75
  Hydrophobic surface: 486.681  Hydrophilic surface: 113.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.