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


ASINEX-ZINC04942829

 MMsINC code: MMs00407153
Type: Ionized
Formula: C16H22NO3S+
SMILES:   s1cccc1COc1ccc(cc1OC)C[NH2+]CCOC
InChI:   InChI=1/C16H21NO3S/c1-18-8-7-17-11-13-5-6-15(16(10-13)19-2)20-12-14-4-3-9-21-14/h3-6,9-10,17H,7-8,11-12H2,1-2H3/p+1

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)=58.9427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.422 g/mol  logS: -2.91896  SlogP: 2.5783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941687  Sterimol/B1: 2.52706  Sterimol/B2: 2.56241  Sterimol/B3: 6.32828
  Sterimol/B4: 6.80332  Sterimol/L: 17.9692 
 
 Surface and Volume Properties
  Accessible surface: 610.246  Positive charged surface: 453.373  Negative charged surface: 156.872  Volume: 308.875
  Hydrophobic surface: 569.105  Hydrophilic surface: 41.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00407152
ASINEX-ZINC04942829