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


ASINEX-ZINC06680945

 MMsINC code: MMs00444641
Type: Neutral
Formula: C18H22N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CC(CCC2)C)cc1C(=O)Nc1cc(ccc1O)C
InChI:   InChI=1/C18H22N2O4S2/c1-12-5-6-16(21)15(8-12)19-18(22)17-9-14(11-25-17)26(23,24)20-7-3-4-13(2)10-20/h5-6,8-9,11,13,21H,3-4,7,10H2,1-2H3,(H,19,22)/t13-/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)=59.2457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.516 g/mol  logS: -4.14299  SlogP: 3.43502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596769  Sterimol/B1: 2.28894  Sterimol/B2: 4.09482  Sterimol/B3: 4.42018
  Sterimol/B4: 7.78839  Sterimol/L: 16.6008 
 
 Surface and Volume Properties
  Accessible surface: 626.031  Positive charged surface: 366.629  Negative charged surface: 259.402  Volume: 352.375
  Hydrophobic surface: 463.966  Hydrophilic surface: 162.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.