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


ASINEX-ZINC06680285

 MMsINC code: MMs00444122
Type: Neutral
Formula: C16H18N2O5S2
SMILES:   s1cc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C16H18N2O5S2/c1-4-23-16(20)11-5-7-12(8-6-11)17-15(19)14-9-13(10-24-14)25(21,22)18(2)3/h5-10H,4H2,1-3H3,(H,17,19)

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)=59.1169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.461 g/mol  logS: -3.78404  SlogP: 2.4274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312134  Sterimol/B1: 2.31467  Sterimol/B2: 3.41414  Sterimol/B3: 3.81361
  Sterimol/B4: 6.59875  Sterimol/L: 20.6171 
 
 Surface and Volume Properties
  Accessible surface: 643.819  Positive charged surface: 379.608  Negative charged surface: 264.211  Volume: 331
  Hydrophobic surface: 480.39  Hydrophilic surface: 163.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.