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


PUBCHEM-ZINC00386185

 MMsINC code: MMs02670097
Type: Neutral
Formula: C16H17NO4S
SMILES:   S(=O)(=O)(Nc1ccccc1C)c1cc(cc(C)c1C)C(O)=O
InChI:   InChI=1/C16H17NO4S/c1-10-6-4-5-7-14(10)17-22(20,21)15-9-13(16(18)19)8-11(2)12(15)3/h4-9,17H,1-3H3,(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)=60.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.381 g/mol  logS: -3.81098  SlogP: 3.11086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285313  Sterimol/B1: 3.09613  Sterimol/B2: 3.13742  Sterimol/B3: 5.78713
  Sterimol/B4: 6.82499  Sterimol/L: 11.552 
 
 Surface and Volume Properties
  Accessible surface: 516.109  Positive charged surface: 276.912  Negative charged surface: 239.197  Volume: 287.375
  Hydrophobic surface: 349.369  Hydrophilic surface: 166.74
 
 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


MMs02670098
PUBCHEM-ZINC00386185