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


PUBCHEM-ZINC02668299

 MMsINC code: MMs02908730
Type: Neutral
Formula: C20H21N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(OCCCC)cc2)cc1
InChI:   InChI=1/C20H21N3O4S2/c1-2-3-13-27-17-8-4-15(5-9-17)19(24)22-16-6-10-18(11-7-16)29(25,26)23-20-21-12-14-28-20/h4-12,14H,2-3,13H2,1H3,(H,21,23)(H,22,24)

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)=74.3306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.537 g/mol  logS: -5.58266  SlogP: 4.3751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177345  Sterimol/B1: 3.24155  Sterimol/B2: 3.75988  Sterimol/B3: 4.35911
  Sterimol/B4: 6.67841  Sterimol/L: 21.2822 
 
 Surface and Volume Properties
  Accessible surface: 708.161  Positive charged surface: 414.406  Negative charged surface: 293.755  Volume: 379.875
  Hydrophobic surface: 527.528  Hydrophilic surface: 180.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.