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


PUBCHEM-ZINC01323654

 MMsINC code: MMs02796662
Type: Neutral
Formula: C22H18O3S
SMILES:   S(C(CC(=O)c1ccccc1)c1ccccc1)c1ccccc1C(O)=O
InChI:   InChI=1/C22H18O3S/c23-19(16-9-3-1-4-10-16)15-21(17-11-5-2-6-12-17)26-20-14-8-7-13-18(20)22(24)25/h1-14,21H,15H2,(H,24,25)/t21-/m1/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)=113.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.449 g/mol  logS: -6.12475  SlogP: 5.5867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13522  Sterimol/B1: 2.37703  Sterimol/B2: 3.51503  Sterimol/B3: 4.9636
  Sterimol/B4: 9.57034  Sterimol/L: 16.1239 
 
 Surface and Volume Properties
  Accessible surface: 617.644  Positive charged surface: 340.514  Negative charged surface: 277.13  Volume: 346.125
  Hydrophobic surface: 500.406  Hydrophilic surface: 117.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02796663
PUBCHEM-ZINC01323654