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


ASINEX-ZINC00337647

 MMsINC code: MMs00120531
Type: Neutral
Formula: C16H15NO5S
SMILES:   s1cccc1CC(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O
InChI:   InChI=1/C16H15NO5S/c1-21-15(19)10-5-6-12(16(20)22-2)13(8-10)17-14(18)9-11-4-3-7-23-11/h3-8H,9H2,1-2H3,(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)=87.6227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.364 g/mol  logS: -3.98647  SlogP: 2.50247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543984  Sterimol/B1: 2.00061  Sterimol/B2: 3.29125  Sterimol/B3: 3.68806
  Sterimol/B4: 11.8256  Sterimol/L: 14.5216 
 
 Surface and Volume Properties
  Accessible surface: 581.702  Positive charged surface: 380.043  Negative charged surface: 201.659  Volume: 295.625
  Hydrophobic surface: 483.256  Hydrophilic surface: 98.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.