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


ENAMINE-ZINC03335555

 MMsINC code: MMs01379537
Type: Neutral
Formula: C18H15NO4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1C)C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H15NO4S/c1-12-6-7-15(18(20)21)11-17(12)19-24(22,23)16-9-8-13-4-2-3-5-14(13)10-16/h2-11,19H,1H3,(H,20,21)

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)=61.2772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.387 g/mol  logS: -5.05447  SlogP: 3.64722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241103  Sterimol/B1: 2.58582  Sterimol/B2: 2.63017  Sterimol/B3: 6.45348
  Sterimol/B4: 8.45198  Sterimol/L: 12.0238 
 
 Surface and Volume Properties
  Accessible surface: 542.963  Positive charged surface: 262.438  Negative charged surface: 269.132  Volume: 303.5
  Hydrophobic surface: 379.74  Hydrophilic surface: 163.223
 
 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


MMs01379538
ENAMINE-ZINC03335555