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


PUBCHEM-ZINC02960679

 MMsINC code: MMs02967413
Type: Neutral
Formula: C20H14N2O5S3
SMILES:   s1c2c(nc1Sc1cc(NS(=O)(=O)c3cc(ccc3)C(O)=O)ccc1O)cccc2
InChI:   InChI=1/C20H14N2O5S3/c23-16-9-8-13(22-30(26,27)14-5-3-4-12(10-14)19(24)25)11-18(16)29-20-21-15-6-1-2-7-17(15)28-20/h1-11,22-23H,(H,24,25)

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)=69.5911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.539 g/mol  logS: -6.78628  SlogP: 4.6521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161033  Sterimol/B1: 4.021  Sterimol/B2: 4.43038  Sterimol/B3: 6.22387
  Sterimol/B4: 7.40826  Sterimol/L: 15.5535 
 
 Surface and Volume Properties
  Accessible surface: 634.033  Positive charged surface: 319.618  Negative charged surface: 314.415  Volume: 374.125
  Hydrophobic surface: 388.005  Hydrophilic surface: 246.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02967414
PUBCHEM-ZINC02960679