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


ENAMINE-ZINC02887103

 MMsINC code: MMs01288294
Type: Ionized
Formula: C17H18NO4S-
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)/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)=42.2912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.4 g/mol  logS: -4.54535  SlogP: 2.08458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.361498  Sterimol/B1: 3.43232  Sterimol/B2: 3.95828  Sterimol/B3: 6.32759
  Sterimol/B4: 6.42135  Sterimol/L: 13.0724 
 
 Surface and Volume Properties
  Accessible surface: 518.398  Positive charged surface: 255.333  Negative charged surface: 263.066  Volume: 305.5
  Hydrophobic surface: 391.417  Hydrophilic surface: 126.981
 
 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:


MMs01288293
ENAMINE-ZINC02887103