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


PUBCHEM-ZINC00386185

 MMsINC code: MMs02670098
Type: Ionized
Formula: C16H16NO4S-
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)/p-1

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)=44.7432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -4.07143  SlogP: 1.77616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350717  Sterimol/B1: 2.43056  Sterimol/B2: 2.9002  Sterimol/B3: 6.46908
  Sterimol/B4: 8.42465  Sterimol/L: 11.8286 
 
 Surface and Volume Properties
  Accessible surface: 498.919  Positive charged surface: 242.387  Negative charged surface: 256.532  Volume: 289
  Hydrophobic surface: 343.365  Hydrophilic surface: 155.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs02670097
PUBCHEM-ZINC00386185