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


PUBCHEM-ZINC06116123

 MMsINC code: MMs03545005
Type: Neutral
Formula: C9H13NO5S2
SMILES:   S(=O)(=O)(NCCCS(O)(=O)=O)c1ccccc1
InChI:   InChI=1/C9H13NO5S2/c11-16(12,13)8-4-7-10-17(14,15)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(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)=-6.24033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.337 g/mol  logS: -1.44518  SlogP: -0.3229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918905  Sterimol/B1: 2.52049  Sterimol/B2: 3.24183  Sterimol/B3: 4.43419
  Sterimol/B4: 6.3868  Sterimol/L: 14.0598 
 
 Surface and Volume Properties
  Accessible surface: 468.991  Positive charged surface: 225.773  Negative charged surface: 243.218  Volume: 222.625
  Hydrophobic surface: 264.989  Hydrophilic surface: 204.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03545006
PUBCHEM-ZINC06116123