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NCID-ZINC01596069

 MMsINC code: MMs02250208
Type: Neutral
Formula: C6H12O4S2
SMILES:   S1(=O)(=O)C(CS(=O)(=O)CC1C)C
InChI:   InChI=1/C6H12O4S2/c1-5-3-11(7,8)4-6(2)12(5,9)10/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=17.5102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.29 g/mol  logS: -0.61614  SlogP: -0.3934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332187  Sterimol/B1: 2.58649  Sterimol/B2: 3.19507  Sterimol/B3: 4.95052
  Sterimol/B4: 6.00548  Sterimol/L: 8.98313 
 
 Surface and Volume Properties
  Accessible surface: 338.941  Positive charged surface: 175.742  Negative charged surface: 163.199  Volume: 164.5
  Hydrophobic surface: 181.746  Hydrophilic surface: 157.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.