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


NIH-ZINC02972712

 MMsINC code: MMs02525349
Type: Neutral
Formula: C22H26N4O3S2
SMILES:   s1cccc1S(=O)(=O)NCC(N1CCN(CC1)c1ccc(OC)cc1)c1cccnc1
InChI:   InChI=1/C22H26N4O3S2/c1-29-20-8-6-19(7-9-20)25-11-13-26(14-12-25)21(18-4-2-10-23-16-18)17-24-31(27,28)22-5-3-15-30-22/h2-10,15-16,21,24H,11-14,17H2,1H3/t21-/m0/s1

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)=186.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.607 g/mol  logS: -3.51649  SlogP: 3.089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857662  Sterimol/B1: 3.85972  Sterimol/B2: 3.90865  Sterimol/B3: 4.45695
  Sterimol/B4: 9.17266  Sterimol/L: 20.5637 
 
 Surface and Volume Properties
  Accessible surface: 719.864  Positive charged surface: 453.622  Negative charged surface: 266.242  Volume: 415.75
  Hydrophobic surface: 605.788  Hydrophilic surface: 114.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02525350
NIH-ZINC02972712