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


NCID-ZINC01685777

 MMsINC code: MMs02318910
Type: Neutral
Formula: C16H21NO5S
SMILES:   S1(=O)(=O)N(C(CCCCC)C(OCC)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C16H21NO5S/c1-3-5-6-10-13(16(19)22-4-2)17-15(18)12-9-7-8-11-14(12)23(17,20)21/h7-9,11,13H,3-6,10H2,1-2H3/t13-/m0/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)=30.7674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.412 g/mol  logS: -4.63649  SlogP: 2.3431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139874  Sterimol/B1: 2.39702  Sterimol/B2: 3.58441  Sterimol/B3: 4.85118
  Sterimol/B4: 11.1124  Sterimol/L: 14.9504 
 
 Surface and Volume Properties
  Accessible surface: 590.881  Positive charged surface: 362.469  Negative charged surface: 228.412  Volume: 311.75
  Hydrophobic surface: 442.401  Hydrophilic surface: 148.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.