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NCID-ZINC01592075

 MMsINC code: MMs02246648
Type: Neutral
Formula: C6H12O5S
SMILES:   S(O)(=O)(=O)CC(OCC(C)C)=O
InChI:   InChI=1/C6H12O5S/c1-5(2)3-11-6(7)4-12(8,9)10/h5H,3-4H2,1-2H3,(H,8,9,10)

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Potential Energy
Epot(MMFF94)=-11.5659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.223 g/mol  logS: -0.75001  SlogP: -0.4923  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0562875  Sterimol/B1: 2.50918  Sterimol/B2: 2.8939  Sterimol/B3: 3.51507
  Sterimol/B4: 4.38442  Sterimol/L: 13.2872 
 
 Surface and Volume Properties
  Accessible surface: 389.086  Positive charged surface: 234.987  Negative charged surface: 154.1  Volume: 162.875
  Hydrophobic surface: 193.134  Hydrophilic surface: 195.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02246649
NCID-ZINC01592075