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


ENAMINE-ZINC03173959

 MMsINC code: MMs01295124
Type: Neutral
Formula: C16H25NO4S
SMILES:   S(=O)(=O)(NCCCCCC(O)=O)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C16H25NO4S/c1-11-10-12(2)14(4)16(13(11)3)22(20,21)17-9-7-5-6-8-15(18)19/h10,17H,5-9H2,1-4H3,(H,18,19)

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)=64.9648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.445 g/mol  logS: -2.97471  SlogP: 2.84358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116771  Sterimol/B1: 1.969  Sterimol/B2: 3.87444  Sterimol/B3: 5.27257
  Sterimol/B4: 7.71673  Sterimol/L: 17.1815 
 
 Surface and Volume Properties
  Accessible surface: 586.852  Positive charged surface: 370.287  Negative charged surface: 216.564  Volume: 314
  Hydrophobic surface: 421.154  Hydrophilic surface: 165.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01295125
ENAMINE-ZINC03173959