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


PEAKDALE-ZINC01501959

 MMsINC code: MMs02612475
Type: Neutral
Formula: C20H23N3O5S2
SMILES:   S(=O)(=O)(C)c1cc(NS(=O)(=O)c2ccc(OC)cc2)c(cc1)-c1cn(nc1)C(C)
C
InChI:   InChI=1/C20H23N3O5S2/c1-14(2)23-13-15(12-21-23)19-10-9-18(29(4,24)25)11-20(19)22-30(26,27)17-7-5-16(28-3)6-8-17/h5-14,22H,1-4H3

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)=92.7165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.552 g/mol  logS: -4.64864  SlogP: 3.4394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250562  Sterimol/B1: 3.78154  Sterimol/B2: 4.92878  Sterimol/B3: 6.07121
  Sterimol/B4: 7.69539  Sterimol/L: 14.5227 
 
 Surface and Volume Properties
  Accessible surface: 665.429  Positive charged surface: 383.564  Negative charged surface: 281.864  Volume: 393.125
  Hydrophobic surface: 462.581  Hydrophilic surface: 202.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.