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


ENAMINE-ZINC06664182

 MMsINC code: MMs01695179
Type: Neutral
Formula: C22H20N2O4S
SMILES:   S(=O)(=O)(\N=C(/NC(Cc1ccccc1)C(O)=O)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H20N2O4S/c25-22(26)20(16-17-10-4-1-5-11-17)23-21(18-12-6-2-7-13-18)24-29(27,28)19-14-8-3-9-15-19/h1-15,20H,16H2,(H,23,24)(H,25,26)/t20-/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)=97.8652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.478 g/mol  logS: -5.49794  SlogP: 3.10757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334356  Sterimol/B1: 2.48055  Sterimol/B2: 3.4177  Sterimol/B3: 7.98133
  Sterimol/B4: 9.26876  Sterimol/L: 14.298 
 
 Surface and Volume Properties
  Accessible surface: 668.575  Positive charged surface: 358.138  Negative charged surface: 310.438  Volume: 376.5
  Hydrophobic surface: 548.836  Hydrophilic surface: 119.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01695180
ENAMINE-ZINC06664182