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PUBCHEM-ZINC06071654

 MMsINC code: MMs03524483
Type: Neutral
Formula: C8H10O3S
SMILES:   S(O)(=O)(=O)c1cccc(C)c1C
InChI:   InChI=1/C8H10O3S/c1-6-4-3-5-8(7(6)2)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=31.9505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -2.06934  SlogP: 0.98444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631715  Sterimol/B1: 2.52292  Sterimol/B2: 3.32246  Sterimol/B3: 3.38863
  Sterimol/B4: 5.47965  Sterimol/L: 10.7264 
 
 Surface and Volume Properties
  Accessible surface: 348.895  Positive charged surface: 170.391  Negative charged surface: 178.503  Volume: 160.625
  Hydrophobic surface: 241.772  Hydrophilic surface: 107.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03524484
PUBCHEM-ZINC06071654