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


ASINEX-ZINC05027489

 MMsINC code: MMs00438934
Type: Neutral
Formula: C17H20N2O2S2
SMILES:   s1c2c(CCCC2)c(C(=O)NCCC)c1NC(=O)c1sccc1
InChI:   InChI=1/C17H20N2O2S2/c1-2-9-18-16(21)14-11-6-3-4-7-12(11)23-17(14)19-15(20)13-8-5-10-22-13/h5,8,10H,2-4,6-7,9H2,1H3,(H,18,21)(H,19,20)

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)=46.4308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.491 g/mol  logS: -4.89047  SlogP: 4.08044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501809  Sterimol/B1: 2.14619  Sterimol/B2: 2.72981  Sterimol/B3: 4.11614
  Sterimol/B4: 11.1839  Sterimol/L: 15.5551 
 
 Surface and Volume Properties
  Accessible surface: 600.978  Positive charged surface: 364.237  Negative charged surface: 236.741  Volume: 319.375
  Hydrophobic surface: 508.723  Hydrophilic surface: 92.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.