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


PUBCHEM-ZINC04113997

 MMsINC code: MMs03092218
Type: Neutral
Formula: C25H26O3S
SMILES:   S(Cc1ccccc1)C(C(CC(OC)=O)c1ccccc1)C(O)c1ccccc1
InChI:   InChI=1/C25H26O3S/c1-28-23(26)17-22(20-13-7-3-8-14-20)25(24(27)21-15-9-4-10-16-21)29-18-19-11-5-2-6-12-19/h2-16,22,24-25,27H,17-18H2,1H3/t22-,24+,25+/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)=168.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.546 g/mol  logS: -5.9097  SlogP: 5.7308  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146644  Sterimol/B1: 2.53738  Sterimol/B2: 4.68834  Sterimol/B3: 6.43395
  Sterimol/B4: 8.10402  Sterimol/L: 17.4825 
 
 Surface and Volume Properties
  Accessible surface: 678.67  Positive charged surface: 420.78  Negative charged surface: 257.889  Volume: 401.625
  Hydrophobic surface: 614.575  Hydrophilic surface: 64.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.