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


PUBCHEM-ZINC06420042

 MMsINC code: MMs03721673
Type: Tautomer
Formula: C24H21NO4S
SMILES:   s1cccc1C\1N(Cc2ccccc2)C(=O)C(=O)/C/1=C(/O)\c1cc(OCC)ccc1
InChI:   InChI=1/C24H21NO4S/c1-2-29-18-11-6-10-17(14-18)22(26)20-21(19-12-7-13-30-19)25(24(28)23(20)27)15-16-8-4-3-5-9-16/h3-14,21,26H,2,15H2,1H3/b22-20-/t21-/m1/s1

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)=102.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.501 g/mol  logS: -5.81476  SlogP: 5.1306  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.203672  Sterimol/B1: 2.40024  Sterimol/B2: 2.63357  Sterimol/B3: 6.95164
  Sterimol/B4: 8.15214  Sterimol/L: 16.0126 
 
 Surface and Volume Properties
  Accessible surface: 624.281  Positive charged surface: 373.546  Negative charged surface: 250.735  Volume: 391.375
  Hydrophobic surface: 476.218  Hydrophilic surface: 148.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03721672
PUBCHEM-ZINC06420042