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


NCID-ZINC01709833

 MMsINC code: MMs02337149
Type: Neutral
Formula: C23H24O3S
SMILES:   S(OCC(C(c1ccccc1)c1ccccc1)C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C23H24O3S/c1-18-13-15-22(16-14-18)27(24,25)26-17-19(2)23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,19,23H,17H2,1-2H3/t19-/m1/s1

Download   format file 
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)=97.7259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.508 g/mol  logS: -6.12942  SlogP: 5.16852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153241  Sterimol/B1: 2.65732  Sterimol/B2: 3.93816  Sterimol/B3: 6.61744
  Sterimol/B4: 7.41435  Sterimol/L: 16.2846 
 
 Surface and Volume Properties
  Accessible surface: 645.321  Positive charged surface: 345.468  Negative charged surface: 299.853  Volume: 371.25
  Hydrophobic surface: 557.925  Hydrophilic surface: 87.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.