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


ASINEX-ZINC00781561

 MMsINC code: MMs00161328
Type: Neutral
Formula: C20H19NO4S
SMILES:   S(=O)(=O)(Nc1cc2c3c(oc2cc1)CCCC3=O)c1cc(ccc1C)C
InChI:   InChI=1/C20H19NO4S/c1-12-6-7-13(2)19(10-12)26(23,24)21-14-8-9-17-15(11-14)20-16(22)4-3-5-18(20)25-17/h6-11,21H,3-5H2,1-2H3

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)=62.5975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.441 g/mol  logS: -5.85183  SlogP: 4.36941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218273  Sterimol/B1: 2.02813  Sterimol/B2: 4.01435  Sterimol/B3: 5.45115
  Sterimol/B4: 7.67263  Sterimol/L: 14.6099 
 
 Surface and Volume Properties
  Accessible surface: 588.428  Positive charged surface: 335.444  Negative charged surface: 246.955  Volume: 334.375
  Hydrophobic surface: 466.151  Hydrophilic surface: 122.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.