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


CHEMDIV-ZINC06748780

 MMsINC code: MMs01011152
Type: Neutral
Formula: C22H22N4OS
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccccc1)C(=O)NCCN1CCCC1
InChI:   InChI=1/C22H22N4OS/c27-21(23-10-13-25-11-4-5-12-25)17-8-9-19-20(14-17)28-22-24-18(15-26(19)22)16-6-2-1-3-7-16/h1-3,6-9,14-15H,4-5,10-13H2,(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)=91.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.511 g/mol  logS: -5.90434  SlogP: 3.8295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00963583  Sterimol/B1: 3.14987  Sterimol/B2: 3.30579  Sterimol/B3: 3.39406
  Sterimol/B4: 7.03821  Sterimol/L: 22.7537 
 
 Surface and Volume Properties
  Accessible surface: 691.67  Positive charged surface: 415.161  Negative charged surface: 276.508  Volume: 374.625
  Hydrophobic surface: 600.402  Hydrophilic surface: 91.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01011153
CHEMDIV-ZINC06748780