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


ASINEX-ZINC02652800

 MMsINC code: MMs00275945
Type: Neutral
Formula: C17H18N2O5S
SMILES:   S(=O)(=O)(NC(C(=O)Nc1cc2OCOc2cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C17H18N2O5S/c1-11-3-6-14(7-4-11)25(21,22)19-12(2)17(20)18-13-5-8-15-16(9-13)24-10-23-15/h3-9,12,19H,10H2,1-2H3,(H,18,20)/t12-/m0/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)=68.2716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -3.97552  SlogP: 2.02922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927938  Sterimol/B1: 2.20163  Sterimol/B2: 3.08335  Sterimol/B3: 4.74837
  Sterimol/B4: 8.62327  Sterimol/L: 16.9528 
 
 Surface and Volume Properties
  Accessible surface: 601.902  Positive charged surface: 346.4  Negative charged surface: 255.502  Volume: 319.25
  Hydrophobic surface: 420.115  Hydrophilic surface: 181.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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.