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


NCID-ZINC01705817

 MMsINC code: MMs02334302
Type: Neutral
Formula: C23H16O2S
SMILES:   S1(=O)(=O)c2c(C1)c(c1c(cccc1)c2-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H16O2S/c24-26(25)15-20-21(16-9-3-1-4-10-16)18-13-7-8-14-19(18)22(23(20)26)17-11-5-2-6-12-17/h1-14H,15H2

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)=120.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.445 g/mol  logS: -8.37861  SlogP: 5.7275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863006  Sterimol/B1: 3.42636  Sterimol/B2: 3.42739  Sterimol/B3: 5.10403
  Sterimol/B4: 6.11897  Sterimol/L: 16.4214 
 
 Surface and Volume Properties
  Accessible surface: 579.514  Positive charged surface: 259.928  Negative charged surface: 275.271  Volume: 335.75
  Hydrophobic surface: 499.104  Hydrophilic surface: 80.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.