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PUBCHEM-ZINC04829689

 MMsINC code: MMs03176615
Type: Neutral
Formula: C10H12O5S2
SMILES:   S(Oc1ccccc1)(=O)(=O)C1CCS(=O)(=O)C1
InChI:   InChI=1/C10H12O5S2/c11-16(12)7-6-10(8-16)17(13,14)15-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=45.8378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.333 g/mol  logS: -2.12013  SlogP: 0.5823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133811  Sterimol/B1: 3.15123  Sterimol/B2: 3.16491  Sterimol/B3: 3.78841
  Sterimol/B4: 5.59033  Sterimol/L: 12.7275 
 
 Surface and Volume Properties
  Accessible surface: 430.325  Positive charged surface: 190.527  Negative charged surface: 239.798  Volume: 217.125
  Hydrophobic surface: 287.6  Hydrophilic surface: 142.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.