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PUBCHEM-ZINC06381244

 MMsINC code: MMs03695557
Type: Neutral
Formula: C11H16O3S
SMILES:   S(O)(=O)(=O)c1ccc(cc1)C(CCC)C
InChI:   InChI=1/C11H16O3S/c1-3-4-9(2)10-5-7-11(8-6-10)15(12,13)14/h5-9H,3-4H2,1-2H3,(H,12,13,14)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=24.6043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.312 g/mol  logS: -3.96975  SlogP: 2.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112086  Sterimol/B1: 2.15663  Sterimol/B2: 3.20982  Sterimol/B3: 3.70834
  Sterimol/B4: 5.65631  Sterimol/L: 13.9681 
 
 Surface and Volume Properties
  Accessible surface: 443.541  Positive charged surface: 248.633  Negative charged surface: 194.908  Volume: 215.25
  Hydrophobic surface: 281.436  Hydrophilic surface: 162.105
 
 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


MMs03695558
PUBCHEM-ZINC06381244