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


NIH-ZINC04038319

 MMsINC code: MMs02528067
Type: Neutral
Formula: C22H25N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(OCC)=O)c1cc(ccc1)-c1nc2n(c1)C=CC=C2C
InChI:   InChI=1/C22H25N3O4S/c1-3-29-22(26)17-9-12-25(13-10-17)30(27,28)19-8-4-7-18(14-19)20-15-24-11-5-6-16(2)21(24)23-20/h4-8,11,14-15,17H,3,9-10,12-13H2,1-2H3

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)=52.1834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.525 g/mol  logS: -3.98565  SlogP: 3.4015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382997  Sterimol/B1: 2.54381  Sterimol/B2: 4.82101  Sterimol/B3: 5.78628
  Sterimol/B4: 7.14178  Sterimol/L: 21.6543 
 
 Surface and Volume Properties
  Accessible surface: 712.382  Positive charged surface: 444.611  Negative charged surface: 267.771  Volume: 396.375
  Hydrophobic surface: 581.777  Hydrophilic surface: 130.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.