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


ENAMINE-ZINC03246085

 MMsINC code: MMs01327726
Type: Neutral
Formula: C21H14N2O5S2
SMILES:   s1cccc1S(=O)(=O)\N=C/1\C=C(Nc2ccc(cc2)C(O)=O)C(=O)c2c\1cccc2
InChI:   InChI=1/C21H14N2O5S2/c24-20-16-5-2-1-4-15(16)17(23-30(27,28)19-6-3-11-29-19)12-18(20)22-14-9-7-13(8-10-14)21(25)26/h1-12,22H,(H,25,26)/b23-17+

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)=118.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.484 g/mol  logS: -6.38184  SlogP: 3.8166  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0898893  Sterimol/B1: 3.02666  Sterimol/B2: 3.79459  Sterimol/B3: 4.46082
  Sterimol/B4: 8.6027  Sterimol/L: 18.9241 
 
 Surface and Volume Properties
  Accessible surface: 664.137  Positive charged surface: 305.041  Negative charged surface: 359.096  Volume: 367.75
  Hydrophobic surface: 463.443  Hydrophilic surface: 200.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01327727
ENAMINE-ZINC03246085