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


IFLAB-ZINC04393218

 MMsINC code: MMs02051757
Type: Neutral
Formula: C20H18N2O3S2
SMILES:   s1cccc1C1=NN(S(=O)(=O)c2ccccc2)C(C1)c1ccc(OC)cc1
InChI:   InChI=1/C20H18N2O3S2/c1-25-16-11-9-15(10-12-16)19-14-18(20-8-5-13-26-20)21-22(19)27(23,24)17-6-3-2-4-7-17/h2-13,19H,14H2,1H3/t19-/m0/s1

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)=125.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.507 g/mol  logS: -5.07852  SlogP: 4.3922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210878  Sterimol/B1: 2.26074  Sterimol/B2: 3.62697  Sterimol/B3: 7.21282
  Sterimol/B4: 7.49845  Sterimol/L: 15.2925 
 
 Surface and Volume Properties
  Accessible surface: 595.417  Positive charged surface: 314.224  Negative charged surface: 281.193  Volume: 353.5
  Hydrophobic surface: 515.027  Hydrophilic surface: 80.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.