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PUBCHEM-ZINC02243615

 MMsINC code: MMs02884554
Type: Neutral
Formula: C12H10O5S2
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)

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Potential Energy
Epot(MMFF94)=42.5919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.339 g/mol  logS: -3.3995  SlogP: 1.2004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121185  Sterimol/B1: 2.54653  Sterimol/B2: 3.48693  Sterimol/B3: 5.41033
  Sterimol/B4: 5.57504  Sterimol/L: 13.1999 
 
 Surface and Volume Properties
  Accessible surface: 468.247  Positive charged surface: 182.724  Negative charged surface: 285.523  Volume: 236
  Hydrophobic surface: 291.869  Hydrophilic surface: 176.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02884555
PUBCHEM-ZINC02243615