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PUBCHEM-ZINC06092458

 MMsINC code: MMs03538556
Type: Neutral
Formula: C11H9NO4S2
SMILES:   s1c(ccc1S(=O)(=O)N)C(=O)c1cc(O)ccc1
InChI:   InChI=1/C11H9NO4S2/c12-18(15,16)10-5-4-9(17-10)11(14)7-2-1-3-8(13)6-7/h1-6,13H,(H2,12,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.328 g/mol  logS: -3.44028  SlogP: 1.3321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411346  Sterimol/B1: 3.06018  Sterimol/B2: 3.17211  Sterimol/B3: 4.37823
  Sterimol/B4: 4.88481  Sterimol/L: 13.6825 
 
 Surface and Volume Properties
  Accessible surface: 463.928  Positive charged surface: 209.911  Negative charged surface: 254.017  Volume: 224.875
  Hydrophobic surface: 237.953  Hydrophilic surface: 225.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03538557
PUBCHEM-ZINC06092458