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PUBCHEM-ZINC05761670

 MMsINC code: MMs03374980
Type: Ionized
Formula: C12H17O3S-
SMILES:   S(=O)(=O)([O-])c1cccc(C(C)C)c1C(C)C
InChI:   InChI=1/C12H18O3S/c1-8(2)10-6-5-7-11(16(13,14)15)12(10)9(3)4/h5-9H,1-4H3,(H,13,14,15)/p-1

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Potential Energy
Epot(MMFF94)=54.3254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.331 g/mol  logS: -4.20174  SlogP: 2.8375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265011  Sterimol/B1: 2.38957  Sterimol/B2: 4.88115  Sterimol/B3: 4.91369
  Sterimol/B4: 5.27018  Sterimol/L: 11.3019 
 
 Surface and Volume Properties
  Accessible surface: 430.469  Positive charged surface: 226.666  Negative charged surface: 203.803  Volume: 231.25
  Hydrophobic surface: 270.771  Hydrophilic surface: 159.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs03374979
PUBCHEM-ZINC05761670