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


PUBCHEM-ZINC03725636

 MMsINC code: MMs03057949
Type: Ionized
Formula: C18H25N2O2S+
SMILES:   s1cccc1C([NH+]1CCNCC1)c1cc(OCC)c(OC)cc1
InChI:   InChI=1/C18H24N2O2S/c1-3-22-16-13-14(6-7-15(16)21-2)18(17-5-4-12-23-17)20-10-8-19-9-11-20/h4-7,12-13,18-19H,3,8-11H2,1-2H3/p+1/t18-/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)=87.5118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.476 g/mol  logS: -3.15026  SlogP: 1.8284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313967  Sterimol/B1: 2.53774  Sterimol/B2: 5.74789  Sterimol/B3: 6.39031
  Sterimol/B4: 7.99376  Sterimol/L: 14.1758 
 
 Surface and Volume Properties
  Accessible surface: 608.694  Positive charged surface: 461.701  Negative charged surface: 146.993  Volume: 338.25
  Hydrophobic surface: 535.478  Hydrophilic surface: 73.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   
Parent related molecule:


MMs03057948
PUBCHEM-ZINC03725636