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


CHEMDIV-ZINC00948675

 MMsINC code: MMs00859884
Type: Neutral
Formula: C21H18O3S
SMILES:   S(=O)(=O)(C1c2cc(ccc2Oc2c1cccc2)C)c1ccc(cc1)C
InChI:   InChI=1/C21H18O3S/c1-14-7-10-16(11-8-14)25(22,23)21-17-5-3-4-6-19(17)24-20-12-9-15(2)13-18(20)21/h3-13,21H,1-2H3/t21-/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)=96.5929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.438 g/mol  logS: -6.55816  SlogP: 5.06794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585197  Sterimol/B1: 3.13814  Sterimol/B2: 3.29145  Sterimol/B3: 4.1438
  Sterimol/B4: 7.18198  Sterimol/L: 15.7245 
 
 Surface and Volume Properties
  Accessible surface: 558.471  Positive charged surface: 305.833  Negative charged surface: 252.638  Volume: 328.25
  Hydrophobic surface: 509.186  Hydrophilic surface: 49.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.