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


ENAMINE-ZINC03410597

 MMsINC code: MMs01425475
Type: Neutral
Formula: C14H13NO5S
SMILES:   S(=O)(=O)(NOCc1ccccc1)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C14H13NO5S/c16-14(17)12-7-4-8-13(9-12)21(18,19)15-20-10-11-5-2-1-3-6-11/h1-9,15H,10H2,(H,16,17)

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)=59.5073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.326 g/mol  logS: -3.49736  SlogP: 2.0613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119954  Sterimol/B1: 3.3932  Sterimol/B2: 3.99977  Sterimol/B3: 4.31908
  Sterimol/B4: 7.20661  Sterimol/L: 13.1775 
 
 Surface and Volume Properties
  Accessible surface: 538.186  Positive charged surface: 276.26  Negative charged surface: 261.927  Volume: 264.875
  Hydrophobic surface: 347.621  Hydrophilic surface: 190.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01425476
ENAMINE-ZINC03410597