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CHEMSTAR-ZINC02894540

 MMsINC code: MMs01082523
Type: Neutral
Formula: C12H12O4S2
SMILES:   S(=O)(=O)(C)c1c2c(cc(S(=O)(=O)C)cc2)ccc1
InChI:   InChI=1/C12H12O4S2/c1-17(13,14)10-6-7-11-9(8-10)4-3-5-12(11)18(2,15)16/h3-8H,1-2H3

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Potential Energy
Epot(MMFF94)=63.6086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.356 g/mol  logS: -3.54414  SlogP: 1.6468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931735  Sterimol/B1: 2.29449  Sterimol/B2: 3.92194  Sterimol/B3: 4.55629
  Sterimol/B4: 5.74104  Sterimol/L: 13.1799 
 
 Surface and Volume Properties
  Accessible surface: 447.813  Positive charged surface: 194.352  Negative charged surface: 245.295  Volume: 235.125
  Hydrophobic surface: 317.389  Hydrophilic surface: 130.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.