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MAYBRIDGE-ZINC00125660

 MMsINC code: MMs02136243
Type: Neutral
Formula: C11H14O4S2
SMILES:   s1c(C(OCC)=O)c(C)c(C=C)c1S(=O)(=O)C
InChI:   InChI=1/C11H14O4S2/c1-5-8-7(3)9(10(12)15-6-2)16-11(8)17(4,13)14/h5H,1,6H2,2-4H3

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Potential Energy
Epot(MMFF94)=61.9218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.361 g/mol  logS: -3.29615  SlogP: 2.27972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553283  Sterimol/B1: 3.2592  Sterimol/B2: 3.29542  Sterimol/B3: 3.53285
  Sterimol/B4: 5.7368  Sterimol/L: 13.6277 
 
 Surface and Volume Properties
  Accessible surface: 479.763  Positive charged surface: 253.886  Negative charged surface: 225.877  Volume: 239.875
  Hydrophobic surface: 336.105  Hydrophilic surface: 143.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.