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ASINEX-ZINC06681505

 MMsINC code: MMs00444964
Type: Neutral
Formula: C17H14N2O4S2
SMILES:   s1cc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C(=O)N
InChI:   InChI=1/C17H14N2O4S2/c18-17(20)16-10-15(11-24-16)25(21,22)19-12-6-8-14(9-7-12)23-13-4-2-1-3-5-13/h1-11,19H,(H2,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.441 g/mol  logS: -4.88822  SlogP: 3.4401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677309  Sterimol/B1: 3.42863  Sterimol/B2: 4.11026  Sterimol/B3: 5.48908
  Sterimol/B4: 5.55672  Sterimol/L: 16.1836 
 
 Surface and Volume Properties
  Accessible surface: 587.017  Positive charged surface: 286.958  Negative charged surface: 300.059  Volume: 314.625
  Hydrophobic surface: 398.399  Hydrophilic surface: 188.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
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Ions/Tautomers related molecules: no related molecules available.