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


CHEMBRIDGE-ZINC02454569

 MMsINC code: MMs00709393
Type: Neutral
Formula: C19H16N2O4S3
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(CCCC(=O)Nc2ccccc2C(O)=O)C1=S
InChI:   InChI=1/C19H16N2O4S3/c22-16(20-14-7-2-1-6-13(14)18(24)25)8-3-9-21-17(23)15(28-19(21)26)11-12-5-4-10-27-12/h1-2,4-7,10-11H,3,8-9H2,(H,20,22)(H,24,25)/b15-11-

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)=86.3815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.545 g/mol  logS: -6.09414  SlogP: 4.0664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339435  Sterimol/B1: 2.92319  Sterimol/B2: 4.14353  Sterimol/B3: 4.33715
  Sterimol/B4: 7.42478  Sterimol/L: 20.4836 
 
 Surface and Volume Properties
  Accessible surface: 671.267  Positive charged surface: 323.821  Negative charged surface: 347.446  Volume: 365.5
  Hydrophobic surface: 426.472  Hydrophilic surface: 244.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00709394
CHEMBRIDGE-ZINC02454569