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


ENAMINE-ZINC03323564

 MMsINC code: MMs01371653
Type: Neutral
Formula: C23H28N3O3S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C(C(=O)N1CCc2c1cccc2)C)\C=C\c1ccccc1
InChI:   InChI=1/C23H27N3O3S/c1-19(23(27)26-13-11-21-9-5-6-10-22(21)26)24-14-16-25(17-15-24)30(28,29)18-12-20-7-3-2-4-8-20/h2-10,12,18-19H,11,13-17H2,1H3/p+1/b18-12+/t19-/m0/s1

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)=100.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.561 g/mol  logS: -3.93891  SlogP: 1.16537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15219  Sterimol/B1: 2.11528  Sterimol/B2: 4.46941  Sterimol/B3: 6.84042
  Sterimol/B4: 8.23684  Sterimol/L: 16.0714 
 
 Surface and Volume Properties
  Accessible surface: 685.472  Positive charged surface: 421.539  Negative charged surface: 263.934  Volume: 414.5
  Hydrophobic surface: 575.354  Hydrophilic surface: 110.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01371654
ENAMINE-ZINC03323564