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ASINEX-ZINC00440741

 MMsINC code: MMs00134889
Type: Neutral
Formula: C11H9NO4S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C11H9NO4S2/c13-11(14)8-3-5-9(6-4-8)12-18(15,16)10-2-1-7-17-10/h1-7,12H,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.328 g/mol  logS: -2.98113  SlogP: 2.2471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135686  Sterimol/B1: 2.39646  Sterimol/B2: 2.63222  Sterimol/B3: 4.38408
  Sterimol/B4: 6.52345  Sterimol/L: 13.0736 
 
 Surface and Volume Properties
  Accessible surface: 452.69  Positive charged surface: 206.25  Negative charged surface: 246.441  Volume: 227.375
  Hydrophobic surface: 268.841  Hydrophilic surface: 183.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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
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Ions/Tautomers related molecules


MMs00134890
ASINEX-ZINC00440741