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NCID-ZINC01725653

 MMsINC code: MMs02349473
Type: Neutral
Formula: C10H14O3S
SMILES:   S(=O)(=O)(C(C(O)C)c1ccccc1)C
InChI:   InChI=1/C10H14O3S/c1-8(11)10(14(2,12)13)9-6-4-3-5-7-9/h3-8,10-11H,1-2H3/t8-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=48.8545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.285 g/mol  logS: -1.59428  SlogP: 1.2486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266799  Sterimol/B1: 3.15517  Sterimol/B2: 3.67563  Sterimol/B3: 3.79881
  Sterimol/B4: 6.24615  Sterimol/L: 11.018 
 
 Surface and Volume Properties
  Accessible surface: 389.181  Positive charged surface: 220.236  Negative charged surface: 168.944  Volume: 198.75
  Hydrophobic surface: 279.69  Hydrophilic surface: 109.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.