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ENAMINE-ZINC04931848

 MMsINC code: MMs01566067
Type: Neutral
Formula: C8H10O2S
SMILES:   S(O)(=O)c1cc(ccc1C)C
InChI:   InChI=1/C8H10O2S/c1-6-3-4-7(2)8(5-6)11(9)10/h3-5H,1-2H3,(H,9,10)

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Potential Energy
Epot(MMFF94)=41.7503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.232 g/mol  logS: -2.21882  SlogP: 1.31834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616672  Sterimol/B1: 2.50684  Sterimol/B2: 3.15594  Sterimol/B3: 4.40507
  Sterimol/B4: 4.83495  Sterimol/L: 9.70044 
 
 Surface and Volume Properties
  Accessible surface: 353.324  Positive charged surface: 204.317  Negative charged surface: 149.007  Volume: 156.75
  Hydrophobic surface: 254.55  Hydrophilic surface: 98.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01566068
ENAMINE-ZINC04931848