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PUBCHEM-ZINC02243615

 MMsINC code: MMs02884555
Type: Ionized
Formula: C12H9O5S2-
SMILES:   S(=O)(=O)(c1cc(S(=O)(=O)[O-])ccc1)c1ccccc1
InChI:   InChI=1/C12H10O5S2/c13-18(14,10-5-2-1-3-6-10)11-7-4-8-12(9-11)19(15,16)17/h1-9H,(H,15,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.331 g/mol  logS: -3.47102  SlogP: 1.4235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133575  Sterimol/B1: 2.13325  Sterimol/B2: 3.62029  Sterimol/B3: 5.14254
  Sterimol/B4: 5.40856  Sterimol/L: 13.2254 
 
 Surface and Volume Properties
  Accessible surface: 466.762  Positive charged surface: 160.629  Negative charged surface: 306.133  Volume: 235
  Hydrophobic surface: 294.364  Hydrophilic surface: 172.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs02884554
PUBCHEM-ZINC02243615