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NCID-ZINC01720952

 MMsINC code: MMs02345855
Type: Neutral
Formula: C8H18O3S
SMILES:   S(O)(=O)(=O)C(CCCCCC)C
InChI:   InChI=1/C8H18O3S/c1-3-4-5-6-7-8(2)12(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.2321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.295 g/mol  logS: -2.52816  SlogP: 1.6674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590237  Sterimol/B1: 2.88111  Sterimol/B2: 3.6156  Sterimol/B3: 3.62956
  Sterimol/B4: 4.17256  Sterimol/L: 13.4358 
 
 Surface and Volume Properties
  Accessible surface: 414.503  Positive charged surface: 280.691  Negative charged surface: 133.812  Volume: 189.5
  Hydrophobic surface: 265.997  Hydrophilic surface: 148.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02345856
NCID-ZINC01720952