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


ASINEX-ZINC04084812

 MMsINC code: MMs00302306
Type: Neutral
Formula: C17H25O2S+
SMILES:   [S+]1(CC(CCC1)C1CCCCC1)c1cc(O)ccc1O
InChI:   InChI=1/C17H24O2S/c18-15-8-9-16(19)17(11-15)20-10-4-7-14(12-20)13-5-2-1-3-6-13/h8-9,11,13-14H,1-7,10,12H2,(H-,18,19)/p+1/t14-,20+/m1/s1

Download   format file 
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)=55.9898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.451 g/mol  logS: -4.98198  SlogP: 4.0653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990123  Sterimol/B1: 3.15347  Sterimol/B2: 3.5586  Sterimol/B3: 4.28891
  Sterimol/B4: 6.74058  Sterimol/L: 14.9516 
 
 Surface and Volume Properties
  Accessible surface: 531.559  Positive charged surface: 391.371  Negative charged surface: 140.188  Volume: 295.625
  Hydrophobic surface: 425.531  Hydrophilic surface: 106.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   

Ions/Tautomers related molecules: no related molecules available.