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


OTAVA-ZINC05552250

MMsINC code: MMs02600893

Type: Neutral
Formula: C21H28N2O2S
SMILES:   S\1\C(=C\c2ccc(OCC=C)cc2)\C(=O)N(CCCC)/C/1=N/CCCC
InChI:   InChI=1/C21H28N2O2S/c1-4-7-13-22-21-23(14-8-5-2)20(24)19(26-21)16-17-9-11-18(12-10-17)25-15-6-3/h6,9-12,16H,3-5,7-8,13-15H2,1-2H3/b19-16-,22-21-

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)=67.8907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.533 g/mol  logS: -5.71445  SlogP: 5.1239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597899  Sterimol/B1: 2.4012  Sterimol/B2: 3.70644  Sterimol/B3: 4.43517
  Sterimol/B4: 11.3177  Sterimol/L: 19.7667 
 
 Surface and Volume Properties
  Accessible surface: 727.74  Positive charged surface: 484.255  Negative charged surface: 243.486  Volume: 384.375
  Hydrophobic surface: 550.559  Hydrophilic surface: 177.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.