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


ENAMINE-ZINC04986267

 MMsINC code: MMs01572507
Type: Neutral
Formula: C16H23NO3S
SMILES:   s1cccc1CC(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C16H23NO3S/c1-11-5-3-7-14(12(11)2)17-15(18)10-20-16(19)9-13-6-4-8-21-13/h4,6,8,11-12,14H,3,5,7,9-10H2,1-2H3,(H,17,18)/t11-,12-,14+/m1/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)=59.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.43 g/mol  logS: -3.99545  SlogP: 2.77467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0397686  Sterimol/B1: 2.32468  Sterimol/B2: 2.89571  Sterimol/B3: 3.94441
  Sterimol/B4: 5.59338  Sterimol/L: 18.9496 
 
 Surface and Volume Properties
  Accessible surface: 579.109  Positive charged surface: 368.65  Negative charged surface: 210.46  Volume: 301.75
  Hydrophobic surface: 465.198  Hydrophilic surface: 113.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.