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


PUBCHEM-ZINC02073078

 MMsINC code: MMs02869554
Type: Neutral
Formula: C22H22N4O3S2
SMILES:   S(=O)(=O)(N(CC(=O)NNC(=S)Nc1ccccc1)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C22H22N4O3S2/c1-17-12-14-20(15-13-17)31(28,29)26(19-10-6-3-7-11-19)16-21(27)24-25-22(30)23-18-8-4-2-5-9-18/h2-15H,16H2,1H3,(H,24,27)(H2,23,25,30)

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)=138.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.575 g/mol  logS: -6.75343  SlogP: 3.20812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599856  Sterimol/B1: 2.24364  Sterimol/B2: 3.85824  Sterimol/B3: 5.1664
  Sterimol/B4: 10.7856  Sterimol/L: 19.1543 
 
 Surface and Volume Properties
  Accessible surface: 733.003  Positive charged surface: 381.666  Negative charged surface: 351.337  Volume: 413.625
  Hydrophobic surface: 553.955  Hydrophilic surface: 179.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.