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NCID-ZINC01621206

 MMsINC code: MMs02269152
Type: Neutral
Formula: C10H14O4S
SMILES:   S(O)(=O)(=O)c1cc(ccc1O)C(C)(C)C
InChI:   InChI=1/C10H14O4S/c1-10(2,3)7-4-5-8(11)9(6-7)15(12,13)14/h4-6,11H,1-3H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=43.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.284 g/mol  logS: -3.09258  SlogP: 1.3707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122528  Sterimol/B1: 3.50881  Sterimol/B2: 3.68654  Sterimol/B3: 3.72849
  Sterimol/B4: 5.21521  Sterimol/L: 11.8566 
 
 Surface and Volume Properties
  Accessible surface: 416.647  Positive charged surface: 227.534  Negative charged surface: 189.114  Volume: 202.75
  Hydrophobic surface: 207.594  Hydrophilic surface: 209.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02269153
NCID-ZINC01621206