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NCID-ZINC04769344

 MMsINC code: MMs02402104
Type: Neutral
Formula: C8H8O3S
SMILES:   S(=O)(CC(O)=O)c1ccccc1
InChI:   InChI=1/C8H8O3S/c9-8(10)6-12(11)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=27.0362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.215 g/mol  logS: -1.67089  SlogP: 0.8788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718551  Sterimol/B1: 2.39829  Sterimol/B2: 3.59097  Sterimol/B3: 3.69164
  Sterimol/B4: 3.71464  Sterimol/L: 12.3635 
 
 Surface and Volume Properties
  Accessible surface: 361.263  Positive charged surface: 200.529  Negative charged surface: 160.734  Volume: 159.625
  Hydrophobic surface: 219.64  Hydrophilic surface: 141.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02402105
NCID-ZINC04769344