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


ASINEX-ZINC06680684

 MMsINC code: MMs00444428
Type: Neutral
Formula: C18H22N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CCC(CC2)C)cc1C(=O)Nc1cc(ccc1O)C
InChI:   InChI=1/C18H22N2O4S2/c1-12-5-7-20(8-6-12)26(23,24)14-10-17(25-11-14)18(22)19-15-9-13(2)3-4-16(15)21/h3-4,9-12,21H,5-8H2,1-2H3,(H,19,22)

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)=59.3499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.516 g/mol  logS: -4.45644  SlogP: 3.43502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793346  Sterimol/B1: 2.31107  Sterimol/B2: 3.94762  Sterimol/B3: 4.83638
  Sterimol/B4: 7.58139  Sterimol/L: 16.6025 
 
 Surface and Volume Properties
  Accessible surface: 626.932  Positive charged surface: 369.672  Negative charged surface: 257.261  Volume: 351.375
  Hydrophobic surface: 465.078  Hydrophilic surface: 161.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.