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


ASINEX-ZINC00310397

 MMsINC code: MMs00115947
Type: Neutral
Formula: C16H13NO5S
SMILES:   S1(=O)(=O)N(Cc2ccc(cc2)C(OC)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C16H13NO5S/c1-22-16(19)12-8-6-11(7-9-12)10-17-15(18)13-4-2-3-5-14(13)23(17,20)21/h2-9H,10H2,1H3

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)=42.7081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.348 g/mol  logS: -3.9761  SlogP: 2.0843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106277  Sterimol/B1: 2.7808  Sterimol/B2: 3.30881  Sterimol/B3: 4.45992
  Sterimol/B4: 6.25031  Sterimol/L: 16.2092 
 
 Surface and Volume Properties
  Accessible surface: 535.135  Positive charged surface: 299.601  Negative charged surface: 235.534  Volume: 284
  Hydrophobic surface: 396.286  Hydrophilic surface: 138.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.