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


ASINEX-ZINC00850266

 MMsINC code: MMs00192109
Type: Neutral
Formula: C16H22N2O5S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=O)CCC(O)=O)cc1
InChI:   InChI=1/C16H22N2O5S/c19-15(9-10-16(20)21)17-13-5-7-14(8-6-13)24(22,23)18-11-3-1-2-4-12-18/h5-8H,1-4,9-12H2,(H,17,19)(H,20,21)

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)=46.2844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.427 g/mol  logS: -2.21613  SlogP: 2.0546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340418  Sterimol/B1: 3.55793  Sterimol/B2: 3.65436  Sterimol/B3: 3.79356
  Sterimol/B4: 4.86771  Sterimol/L: 19.5939 
 
 Surface and Volume Properties
  Accessible surface: 587.829  Positive charged surface: 376.257  Negative charged surface: 211.572  Volume: 316.25
  Hydrophobic surface: 402.333  Hydrophilic surface: 185.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00192110
ASINEX-ZINC00850266