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NCID-ZINC01725655

 MMsINC code: MMs02349475
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)=53.1426 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: 0.281684  Sterimol/B1: 2.4783  Sterimol/B2: 3.25407  Sterimol/B3: 4.29849
  Sterimol/B4: 6.12507  Sterimol/L: 10.9629 
 
 Surface and Volume Properties
  Accessible surface: 386.31  Positive charged surface: 219.744  Negative charged surface: 166.566  Volume: 197.5
  Hydrophobic surface: 291.67  Hydrophilic surface: 94.64
 
 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.