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


CHEMDIV-ZINC01825003

 MMsINC code: MMs00868845
Type: Neutral
Formula: C22H26N2OS2
SMILES:   s1c-2c(c3c1N=C(SCCCCCC)N(CC)C3=O)CCc1c-2cccc1
InChI:   InChI=1/C22H26N2OS2/c1-3-5-6-9-14-26-22-23-20-18(21(25)24(22)4-2)17-13-12-15-10-7-8-11-16(15)19(17)27-20/h7-8,10-11H,3-6,9,12-14H2,1-2H3

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)=35.9125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.595 g/mol  logS: -8.42769  SlogP: 6.29034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168289  Sterimol/B1: 2.84077  Sterimol/B2: 3.07222  Sterimol/B3: 4.42615
  Sterimol/B4: 8.9859  Sterimol/L: 20.3873 
 
 Surface and Volume Properties
  Accessible surface: 695.169  Positive charged surface: 462.637  Negative charged surface: 232.532  Volume: 389.625
  Hydrophobic surface: 595.537  Hydrophilic surface: 99.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.