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NCID-ZINC01618279

 MMsINC code: MMs02267156
Type: Neutral
Formula: C9H10O4S
SMILES:   S(O)(=O)(=O)C(O)\C=C\c1ccccc1
InChI:   InChI=1/C9H10O4S/c10-9(14(11,12)13)7-6-8-4-2-1-3-5-8/h1-7,9-10H,(H,11,12,13)/b7-6+/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=58.1993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.241 g/mol  logS: -1.563  SlogP: 0.3403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649947  Sterimol/B1: 3.46504  Sterimol/B2: 3.54675  Sterimol/B3: 3.83648
  Sterimol/B4: 4.33657  Sterimol/L: 13.3138 
 
 Surface and Volume Properties
  Accessible surface: 406.987  Positive charged surface: 188.38  Negative charged surface: 218.606  Volume: 182.25
  Hydrophobic surface: 235.999  Hydrophilic surface: 170.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02267157
NCID-ZINC01618279