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


ENAMINE-ZINC03513183

 MMsINC code: MMs01484292
Type: Neutral
Formula: C13H17NO3S
SMILES:   s1cccc1C(OC(C(=O)NC1CCCC1)C)=O
InChI:   InChI=1/C13H17NO3S/c1-9(12(15)14-10-5-2-3-6-10)17-13(16)11-7-4-8-18-11/h4,7-10H,2-3,5-6H2,1H3,(H,14,15)/t9-/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)=39.1093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.349 g/mol  logS: -3.02898  SlogP: 2.3522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614146  Sterimol/B1: 2.1966  Sterimol/B2: 2.42407  Sterimol/B3: 4.80707
  Sterimol/B4: 5.50422  Sterimol/L: 16.3895 
 
 Surface and Volume Properties
  Accessible surface: 512.384  Positive charged surface: 296.107  Negative charged surface: 216.277  Volume: 253.125
  Hydrophobic surface: 419.372  Hydrophilic surface: 93.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.