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NCID-ZINC01692502

 MMsINC code: MMs02324193
Type: Neutral
Formula: C9H12O3S
SMILES:   S(O)(=O)(=O)c1cc(C)c(C)c(c1)C
InChI:   InChI=1/C9H12O3S/c1-6-4-9(13(10,11)12)5-7(2)8(6)3/h4-5H,1-3H3,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=31.5133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.258 g/mol  logS: -2.85671  SlogP: 1.29286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656411  Sterimol/B1: 2.2442  Sterimol/B2: 2.6867  Sterimol/B3: 2.89302
  Sterimol/B4: 7.24907  Sterimol/L: 10.8083 
 
 Surface and Volume Properties
  Accessible surface: 381.63  Positive charged surface: 192.412  Negative charged surface: 189.218  Volume: 179.875
  Hydrophobic surface: 260.625  Hydrophilic surface: 121.005
 
 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


MMs02324194
NCID-ZINC01692502