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


PUBCHEM-ZINC04740071

 MMsINC code: MMs03164517
Type: Neutral
Formula: C17H15NO5S
SMILES:   S1(=O)(=O)N(Cc2ccc(cc2)C(OCC)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C17H15NO5S/c1-2-23-17(20)13-9-7-12(8-10-13)11-18-16(19)14-5-3-4-6-15(14)24(18,21)22/h3-10H,2,11H2,1H3

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)=40.4668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.375 g/mol  logS: -4.30331  SlogP: 2.4744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860959  Sterimol/B1: 3.02525  Sterimol/B2: 3.80568  Sterimol/B3: 3.9004
  Sterimol/B4: 6.37542  Sterimol/L: 17.0952 
 
 Surface and Volume Properties
  Accessible surface: 573.014  Positive charged surface: 317.796  Negative charged surface: 255.217  Volume: 302.75
  Hydrophobic surface: 410.91  Hydrophilic surface: 162.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.