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


ENAMINE-ZINC03258521

 MMsINC code: MMs01335210
Type: Neutral
Formula: C22H20N4O4S2
SMILES:   s1c2N=C3N(C=CC=C3)C(=O)c2cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc
1
InChI:   InChI=1/C22H20N4O4S2/c27-20(18-14-17-21(31-18)24-19-6-2-5-13-26(19)22(17)28)23-15-7-9-16(10-8-15)32(29,30)25-11-3-1-4-12-25/h2,5-10,13-14H,1,3-4,11-12H2,(H,23,27)

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)=71.7781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.558 g/mol  logS: -5.76832  SlogP: 3.7443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234434  Sterimol/B1: 3.11903  Sterimol/B2: 3.18883  Sterimol/B3: 4.98701
  Sterimol/B4: 5.03287  Sterimol/L: 23.2004 
 
 Surface and Volume Properties
  Accessible surface: 708.184  Positive charged surface: 379.407  Negative charged surface: 328.777  Volume: 401.25
  Hydrophobic surface: 556.353  Hydrophilic surface: 151.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.