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


ASINEX-ZINC03580189

 MMsINC code: MMs00289046
Type: Neutral
Formula: C17H21N3O2S
SMILES:   S(CC(=O)NCC=C)C1=Nc2c(cccc2)C(=O)N1CCCC
InChI:   InChI=1/C17H21N3O2S/c1-3-5-11-20-16(22)13-8-6-7-9-14(13)19-17(20)23-12-15(21)18-10-4-2/h4,6-9H,2-3,5,10-12H2,1H3,(H,18,21)

Download   format file 
Drug Similarity  |  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)=25.1438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -4.8463  SlogP: 2.9654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403211  Sterimol/B1: 2.1462  Sterimol/B2: 2.51968  Sterimol/B3: 4.26748
  Sterimol/B4: 11.8235  Sterimol/L: 16.3993 
 
 Surface and Volume Properties
  Accessible surface: 624.743  Positive charged surface: 401.197  Negative charged surface: 223.546  Volume: 324.125
  Hydrophobic surface: 431.472  Hydrophilic surface: 193.271
 
 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: no related molecules available.