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


PUBCHEM-ZINC02988344

 MMsINC code: MMs02975538
Type: Neutral
Formula: C22H24N2O4S2
SMILES:   S(=O)(=O)(N(CC(=O)NCCSCc1occc1)c1cc(ccc1)C)c1ccccc1
InChI:   InChI=1/C22H24N2O4S2/c1-18-7-5-8-19(15-18)24(30(26,27)21-10-3-2-4-11-21)16-22(25)23-12-14-29-17-20-9-6-13-28-20/h2-11,13,15H,12,14,16-17H2,1H3,(H,23,25)

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)=101.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.576 g/mol  logS: -6.28014  SlogP: 4.09932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312545  Sterimol/B1: 2.2469  Sterimol/B2: 2.51622  Sterimol/B3: 4.97318
  Sterimol/B4: 10.7161  Sterimol/L: 21.2466 
 
 Surface and Volume Properties
  Accessible surface: 740.641  Positive charged surface: 401.988  Negative charged surface: 338.653  Volume: 407.875
  Hydrophobic surface: 603.826  Hydrophilic surface: 136.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.