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MAYBRIDGE-ZINC04390097

 MMsINC code: MMs02173896
Type: Neutral
Formula: C11H14O6S2
SMILES:   S(=O)(=O)(C1CS(=O)(=O)CC1O)c1ccc(OC)cc1
InChI:   InChI=1/C11H14O6S2/c1-17-8-2-4-9(5-3-8)19(15,16)11-7-18(13,14)6-10(11)12/h2-5,10-12H,6-7H2,1H3/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=43.3294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.359 g/mol  logS: -1.63342  SlogP: -0.3732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988204  Sterimol/B1: 3.73821  Sterimol/B2: 3.89922  Sterimol/B3: 4.03314
  Sterimol/B4: 5.60008  Sterimol/L: 14.3554 
 
 Surface and Volume Properties
  Accessible surface: 474.95  Positive charged surface: 265.369  Negative charged surface: 209.581  Volume: 242.5
  Hydrophobic surface: 299.637  Hydrophilic surface: 175.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.