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


ENAMINE-ZINC03228293

 MMsINC code: MMs01317558
Type: Neutral
Formula: C15H15NO4S
SMILES:   S(=O)(=O)(Nc1cc(C)c(cc1)C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C15H15NO4S/c1-10-3-6-13(9-11(10)2)16-21(19,20)14-7-4-12(5-8-14)15(17)18/h3-9,16H,1-2H3,(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)=52.2831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -3.96396  SlogP: 2.80244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194823  Sterimol/B1: 3.14604  Sterimol/B2: 3.60997  Sterimol/B3: 5.01657
  Sterimol/B4: 7.25739  Sterimol/L: 13.5369 
 
 Surface and Volume Properties
  Accessible surface: 514.566  Positive charged surface: 275.129  Negative charged surface: 239.438  Volume: 271.5
  Hydrophobic surface: 336.164  Hydrophilic surface: 178.402
 
 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


MMs01317559
ENAMINE-ZINC03228293