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


PUBCHEM-ZINC04626657

 MMsINC code: MMs03142908
Type: Ionized
Formula: C19H24NO2S+
SMILES:   S1c2c(cc(OC)cc2)C(O)(c2c1cccc2)CCC[NH+](C)C
InChI:   InChI=1/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3/p+1/t19-/m1/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)=68.2342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.472 g/mol  logS: -3.85527  SlogP: 2.6319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121732  Sterimol/B1: 2.5481  Sterimol/B2: 2.98106  Sterimol/B3: 5.26153
  Sterimol/B4: 9.23985  Sterimol/L: 15.7455 
 
 Surface and Volume Properties
  Accessible surface: 597.942  Positive charged surface: 443.195  Negative charged surface: 154.747  Volume: 336.25
  Hydrophobic surface: 475.082  Hydrophilic surface: 122.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs03142907
PUBCHEM-ZINC04626657