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


NIH-ZINC01053452

 MMsINC code: MMs02522514
Type: Neutral
Formula: C14H20N2O4S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(NC(OC)=O)cc1
InChI:   InChI=1/C14H20N2O4S/c1-20-14(17)15-12-6-8-13(9-7-12)21(18,19)16-10-4-2-3-5-11-16/h6-9H,2-5,10-11H2,1H3,(H,15,17)

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)=44.7116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.39 g/mol  logS: -2.53327  SlogP: 2.4296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434568  Sterimol/B1: 2.97742  Sterimol/B2: 3.55193  Sterimol/B3: 4.12299
  Sterimol/B4: 5.02476  Sterimol/L: 17.5607 
 
 Surface and Volume Properties
  Accessible surface: 528.864  Positive charged surface: 365.727  Negative charged surface: 163.137  Volume: 283.875
  Hydrophobic surface: 416.29  Hydrophilic surface: 112.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.