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


ENAMINE-ZINC02887103

 MMsINC code: MMs01288293
Type: Neutral
Formula: C17H19NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C(O)=O)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C17H19NO4S/c1-10-9-11(2)13(4)16(12(10)3)23(21,22)18-15-8-6-5-7-14(15)17(19)20/h5-9,18H,1-4H3,(H,19,20)

Download   format file 
Drug Similarity  |  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)=113.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -4.2849  SlogP: 3.41928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191011  Sterimol/B1: 2.06477  Sterimol/B2: 3.81546  Sterimol/B3: 4.45901
  Sterimol/B4: 7.31916  Sterimol/L: 13.4983 
 
 Surface and Volume Properties
  Accessible surface: 517.953  Positive charged surface: 276.676  Negative charged surface: 241.278  Volume: 301.125
  Hydrophobic surface: 376.146  Hydrophilic surface: 141.807
 
 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


MMs01288294
ENAMINE-ZINC02887103