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


PUBCHEM-ZINC02141746

 MMsINC code: MMs02876230
Type: Neutral
Formula: C25H22N2O5S
SMILES:   S\1\C(=C\c2oc(cc2)-c2ccc(cc2C)C(O)=O)\C(=O)N(CCOC)/C/1=N\c1c
cccc1
InChI:   InChI=1/C25H22N2O5S/c1-16-14-17(24(29)30)8-10-20(16)21-11-9-19(32-21)15-22-23(28)27(12-13-31-2)25(33-22)26-18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3,(H,29,30)/b22-15+,26-25-

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)=109.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.526 g/mol  logS: -7.63601  SlogP: 5.20362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718421  Sterimol/B1: 2.60165  Sterimol/B2: 5.41819  Sterimol/B3: 5.70298
  Sterimol/B4: 6.94149  Sterimol/L: 20.5139 
 
 Surface and Volume Properties
  Accessible surface: 735.929  Positive charged surface: 466.842  Negative charged surface: 269.088  Volume: 422.75
  Hydrophobic surface: 596.712  Hydrophilic surface: 139.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02876231
PUBCHEM-ZINC02141746