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


APOLLO-ZINC03884071

MMsINC code: MMs00056463

Type: Neutral
Formula: C14H17NO3S
SMILES:   s1cccc1CCN1C(C)=C(CC1=O)C(OCC)=O
InChI:   InChI=1/C14H17NO3S/c1-3-18-14(17)12-9-13(16)15(10(12)2)7-6-11-5-4-8-19-11/h4-5,8H,3,6-7,9H2,1-2H3

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)=38.4215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.36 g/mol  logS: -2.64762  SlogP: 2.35997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278063  Sterimol/B1: 2.39099  Sterimol/B2: 3.32969  Sterimol/B3: 3.88721
  Sterimol/B4: 4.69896  Sterimol/L: 17.9163 
 
 Surface and Volume Properties
  Accessible surface: 523.003  Positive charged surface: 313.937  Negative charged surface: 209.065  Volume: 264.25
  Hydrophobic surface: 429.273  Hydrophilic surface: 93.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.