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


PUBCHEM-ZINC06580687

 MMsINC code: MMs03807214
Type: Neutral
Formula: C21H26O4S
SMILES:   S1(=O)CC(Cc2ccccc2)(CO)C(O)C(C1)(Cc1ccccc1)CO
InChI:   InChI=1/C21H26O4S/c22-13-20(11-17-7-3-1-4-8-17)15-26(25)16-21(14-23,19(20)24)12-18-9-5-2-6-10-18/h1-10,19,22-24H,11-16H2/t19-,20-,21-,26-/m0/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)=130.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.501 g/mol  logS: -2.95293  SlogP: 1.55234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186205  Sterimol/B1: 2.53109  Sterimol/B2: 3.08676  Sterimol/B3: 4.98421
  Sterimol/B4: 7.35294  Sterimol/L: 14.7477 
 
 Surface and Volume Properties
  Accessible surface: 557.027  Positive charged surface: 368.073  Negative charged surface: 188.954  Volume: 352.125
  Hydrophobic surface: 457.859  Hydrophilic surface: 99.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.