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NCID-ZINC01682663

 MMsINC code: MMs02316330
Type: Neutral
Formula: C8H10O4S
SMILES:   S(O)(=O)(=O)C(O)Cc1ccccc1
InChI:   InChI=1/C8H10O4S/c9-8(13(10,11)12)6-7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,10,11,12)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=39.6924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.23 g/mol  logS: -1.11865  SlogP: -0.13043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764572  Sterimol/B1: 2.58451  Sterimol/B2: 3.35094  Sterimol/B3: 3.60776
  Sterimol/B4: 3.68482  Sterimol/L: 12.3035 
 
 Surface and Volume Properties
  Accessible surface: 374.432  Positive charged surface: 181.378  Negative charged surface: 193.054  Volume: 168.5
  Hydrophobic surface: 223.485  Hydrophilic surface: 150.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02316331
NCID-ZINC01682663