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NCID-ZINC01764613

 MMsINC code: MMs02369067
Type: Neutral
Formula: C6H12O4S
SMILES:   S(O)(=O)(=O)C1CCCCC1O
InChI:   InChI=1/C6H12O4S/c7-5-3-1-2-4-6(5)11(8,9)10/h5-7H,1-4H2,(H,8,9,10)/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=2.2168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.224 g/mol  logS: -0.36447  SlogP: -0.388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213344  Sterimol/B1: 2.96446  Sterimol/B2: 3.36048  Sterimol/B3: 3.54664
  Sterimol/B4: 3.90989  Sterimol/L: 10.0533 
 
 Surface and Volume Properties
  Accessible surface: 328.776  Positive charged surface: 212.819  Negative charged surface: 115.957  Volume: 147.5
  Hydrophobic surface: 183.484  Hydrophilic surface: 145.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02369068
NCID-ZINC01764613