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


APOLLO-ZINC00158571

 MMsINC code: MMs00044972
Type: Neutral
Formula: C15H11NO3S
SMILES:   S(=O)(=O)(n1cc(c2c1cccc2)C=O)c1ccccc1
InChI:   InChI=1/C15H11NO3S/c17-11-12-10-16(15-9-5-4-8-14(12)15)20(18,19)13-6-2-1-3-7-13/h1-11H

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)=80.3976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.323 g/mol  logS: -3.62185  SlogP: 2.6908  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140622  Sterimol/B1: 2.20759  Sterimol/B2: 4.86409  Sterimol/B3: 5.37526
  Sterimol/B4: 5.68177  Sterimol/L: 12.3002 
 
 Surface and Volume Properties
  Accessible surface: 470.256  Positive charged surface: 211.085  Negative charged surface: 253.654  Volume: 250.625
  Hydrophobic surface: 336.108  Hydrophilic surface: 134.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.