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


NCID-ZINC01737288

 MMsINC code: MMs02358294
Type: Neutral
Formula: C8H9NO4S2
SMILES:   S(S(O)(=O)=O)CC(=O)Nc1ccccc1
InChI:   InChI=1/C8H9NO4S2/c10-8(6-14-15(11,12)13)9-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)(H,11,12,13)

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)=22.8216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.295 g/mol  logS: -2.71132  SlogP: 0.5954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120264  Sterimol/B1: 3.03879  Sterimol/B2: 3.20719  Sterimol/B3: 4.10634
  Sterimol/B4: 4.29433  Sterimol/L: 12.7528 
 
 Surface and Volume Properties
  Accessible surface: 417.271  Positive charged surface: 201.008  Negative charged surface: 216.263  Volume: 193.75
  Hydrophobic surface: 229.002  Hydrophilic surface: 188.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02358295
NCID-ZINC01737288