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ACROSORGANICS-ZINC01693949

 MMsINC code: MMs00011236
Type: Neutral
Formula: C8H6O7S
SMILES:   S(O)(=O)(=O)c1cc(C(O)=O)c(cc1)C(O)=O
InChI:   InChI=1/C8H6O7S/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)

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Potential Energy
Epot(MMFF94)=29.1833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.195 g/mol  logS: -1.37375  SlogP: -0.236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457692  Sterimol/B1: 2.51614  Sterimol/B2: 2.7216  Sterimol/B3: 3.16334
  Sterimol/B4: 6.35077  Sterimol/L: 11.4802 
 
 Surface and Volume Properties
  Accessible surface: 390.138  Positive charged surface: 176.697  Negative charged surface: 213.441  Volume: 175.625
  Hydrophobic surface: 99.7885  Hydrophilic surface: 290.3495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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


MMs00011237
ACROSORGANICS-ZINC01693949