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PUBCHEM-ZINC06380936

 MMsINC code: MMs03695030
Type: Ionized
Formula: C11H15O3S-
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)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=34.2244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.304 g/mol  logS: -4.04127  SlogP: 2.4943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127508  Sterimol/B1: 2.27158  Sterimol/B2: 3.53952  Sterimol/B3: 3.67047
  Sterimol/B4: 5.72281  Sterimol/L: 14.1003 
 
 Surface and Volume Properties
  Accessible surface: 440.132  Positive charged surface: 229.652  Negative charged surface: 210.48  Volume: 213.5
  Hydrophobic surface: 286.746  Hydrophilic surface: 153.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs03695029
PUBCHEM-ZINC06380936