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


CHEMDIV-ZINC04913015

 MMsINC code: MMs00965527
Type: Neutral
Formula: C22H26N4O2S
SMILES:   S1CC(=O)N(c2cccnc12)CCCC(=O)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C22H26N4O2S/c27-20(25-14-12-24(13-15-25)16-18-6-2-1-3-7-18)9-5-11-26-19-8-4-10-23-22(19)29-17-21(26)28/h1-4,6-8,10H,5,9,11-17H2

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)=115.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -3.66924  SlogP: 2.9113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774832  Sterimol/B1: 2.31941  Sterimol/B2: 3.80326  Sterimol/B3: 5.69872
  Sterimol/B4: 6.074  Sterimol/L: 19.877 
 
 Surface and Volume Properties
  Accessible surface: 691.533  Positive charged surface: 466.873  Negative charged surface: 224.659  Volume: 393.875
  Hydrophobic surface: 556.455  Hydrophilic surface: 135.078
 
 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


MMs00965528
CHEMDIV-ZINC04913015