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ASINEX-ZINC00798497

 MMsINC code: MMs00168988
Type: Neutral
Formula: C17H14N2O6S
SMILES:   S1(=O)(=O)N(CC(=O)Nc2ccccc2C(OC)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C17H14N2O6S/c1-25-17(22)11-6-2-4-8-13(11)18-15(20)10-19-16(21)12-7-3-5-9-14(12)26(19,23)24/h2-9H,10H2,1H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.373 g/mol  logS: -4.20463  SlogP: 1.2564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710482  Sterimol/B1: 2.12738  Sterimol/B2: 3.58034  Sterimol/B3: 4.9343
  Sterimol/B4: 8.28252  Sterimol/L: 17.4112 
 
 Surface and Volume Properties
  Accessible surface: 593.226  Positive charged surface: 334.854  Negative charged surface: 258.372  Volume: 311.625
  Hydrophobic surface: 432.744  Hydrophilic surface: 160.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
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Ions/Tautomers related molecules: no related molecules available.