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


ASINEX-ZINC00727183

 MMsINC code: MMs00155376
Type: Neutral
Formula: C20H26N2O2S2
SMILES:   s1c2c(CCCC2)c(C(=O)N(CCC)CCC)c1NC(=O)c1sccc1
InChI:   InChI=1/C20H26N2O2S2/c1-3-11-22(12-4-2)20(24)17-14-8-5-6-9-15(14)26-19(17)21-18(23)16-10-7-13-25-16/h7,10,13H,3-6,8-9,11-12H2,1-2H3,(H,21,23)

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)=56.8122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.572 g/mol  logS: -5.31346  SlogP: 5.20284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180588  Sterimol/B1: 2.08446  Sterimol/B2: 3.08107  Sterimol/B3: 6.24172
  Sterimol/B4: 11.2698  Sterimol/L: 15.6849 
 
 Surface and Volume Properties
  Accessible surface: 644.359  Positive charged surface: 397.419  Negative charged surface: 246.94  Volume: 376.25
  Hydrophobic surface: 548.924  Hydrophilic surface: 95.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.