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NCID-ZINC05217387

 MMsINC code: MMs02449800
Type: Neutral
Formula: C3H8O7S2
SMILES:   S(O)(=O)(=O)C(O)CCS(O)(=O)=O
InChI:   InChI=1/C3H8O7S2/c4-3(12(8,9)10)1-2-11(5,6)7/h3-4H,1-2H2,(H,5,6,7)(H,8,9,10)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=11.6964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.222 g/mol  logS: 0.4884  SlogP: -2.6609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994364  Sterimol/B1: 3.18112  Sterimol/B2: 3.28845  Sterimol/B3: 3.34712
  Sterimol/B4: 3.77771  Sterimol/L: 12.1357 
 
 Surface and Volume Properties
  Accessible surface: 354.481  Positive charged surface: 154.491  Negative charged surface: 199.99  Volume: 143.25
  Hydrophobic surface: 72.1332  Hydrophilic surface: 282.3478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02449801
NCID-ZINC05217387