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


NCID-ZINC01762170

 MMsINC code: MMs02367975
Type: Neutral
Formula: C15H12O2S
SMILES:   S(C(=O)C1OC1c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H12O2S/c16-15(18-12-9-5-2-6-10-12)14-13(17-14)11-7-3-1-4-8-11/h1-10,13-14H/t13-,14+/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)=49.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.325 g/mol  logS: -4.85297  SlogP: 3.5409  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0592534  Sterimol/B1: 3.18438  Sterimol/B2: 3.43597  Sterimol/B3: 3.89589
  Sterimol/B4: 4.00622  Sterimol/L: 16.391 
 
 Surface and Volume Properties
  Accessible surface: 495.548  Positive charged surface: 251.463  Negative charged surface: 244.085  Volume: 246.5
  Hydrophobic surface: 418.838  Hydrophilic surface: 76.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.