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


IFLAB-ZINC02455261

 MMsINC code: MMs01989033
Type: Neutral
Formula: C15H15NO4S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C15H15NO4S/c1-16(11-12-5-3-2-4-6-12)21(19,20)14-9-7-13(8-10-14)15(17)18/h2-10H,11H2,1H3,(H,17,18)

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)=41.8103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -3.03574  SlogP: 2.4719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615126  Sterimol/B1: 1.969  Sterimol/B2: 3.36926  Sterimol/B3: 4.19055
  Sterimol/B4: 6.10069  Sterimol/L: 16.8819 
 
 Surface and Volume Properties
  Accessible surface: 513.537  Positive charged surface: 289.151  Negative charged surface: 224.387  Volume: 273.875
  Hydrophobic surface: 366.018  Hydrophilic surface: 147.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01989034
IFLAB-ZINC02455261