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MAYBRIDGE-ZINC04350276

 MMsINC code: MMs02170438
Type: Neutral
Formula: C12H14O3S2
SMILES:   s1c(c2c(C=CCC2)c1S(=O)C)C(OCC)=O
InChI:   InChI=1/C12H14O3S2/c1-3-15-11(13)10-8-6-4-5-7-9(8)12(16-10)17(2)14/h5,7H,3-4,6H2,1-2H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=47.0157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.373 g/mol  logS: -3.36054  SlogP: 2.62157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533866  Sterimol/B1: 3.12845  Sterimol/B2: 3.27008  Sterimol/B3: 4.11012
  Sterimol/B4: 6.2534  Sterimol/L: 13.4293 
 
 Surface and Volume Properties
  Accessible surface: 480.296  Positive charged surface: 304.846  Negative charged surface: 175.451  Volume: 238.875
  Hydrophobic surface: 361.487  Hydrophilic surface: 118.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.