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


CHEMDIV-ZINC06887482

 MMsINC code: MMs01053888
Type: Neutral
Formula: C18H18N2O5S
SMILES:   S(=O)(=O)(Nc1cc(OC)cc(OC)c1)c1ccc(cc1)-c1onc(c1)C
InChI:   InChI=1/C18H18N2O5S/c1-12-8-18(25-19-12)13-4-6-17(7-5-13)26(21,22)20-14-9-15(23-2)11-16(10-14)24-3/h4-11,20H,1-3H3

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)=79.9367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.417 g/mol  logS: -4.5024  SlogP: 3.46802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915416  Sterimol/B1: 3.58839  Sterimol/B2: 3.69553  Sterimol/B3: 3.83629
  Sterimol/B4: 8.13265  Sterimol/L: 17.211 
 
 Surface and Volume Properties
  Accessible surface: 611.56  Positive charged surface: 383.726  Negative charged surface: 227.834  Volume: 329.375
  Hydrophobic surface: 482.845  Hydrophilic surface: 128.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.