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


ACROSORGANICS-ZINC01648152

 MMsINC code: MMs00010165
Type: Neutral
Formula: C12H13NO4S
SMILES:   S(O)(=O)(=O)c1cc(O)c2cc(N(C)C)ccc2c1
InChI:   InChI=1/C12H13NO4S/c1-13(2)9-4-3-8-5-10(18(15,16)17)7-12(14)11(8)6-9/h3-7,14H,1-2H3,(H,15,16,17)

Download   format file 
Drug Similarity  |  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)=56.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.305 g/mol  logS: -2.87829  SlogP: 1.2924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238608  Sterimol/B1: 2.74756  Sterimol/B2: 2.87353  Sterimol/B3: 3.24712
  Sterimol/B4: 5.77582  Sterimol/L: 14.2873 
 
 Surface and Volume Properties
  Accessible surface: 458.907  Positive charged surface: 270.483  Negative charged surface: 177.353  Volume: 227.875
  Hydrophobic surface: 293.631  Hydrophilic surface: 165.276
 
 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


MMs00010166
ACROSORGANICS-ZINC01648152