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ACROSORGANICS-ZINC01693318

 MMsINC code: MMs00011168
Type: Ionized
Formula: C8H9O3S-
SMILES:   S(=O)(=O)([O-])c1ccc(cc1C)C
InChI:   InChI=1/C8H10O3S/c1-6-3-4-8(7(2)5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)/p-1

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Potential Energy
Epot(MMFF94)=34.3126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.223 g/mol  logS: -2.14086  SlogP: 1.20754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568446  Sterimol/B1: 2.97682  Sterimol/B2: 3.10839  Sterimol/B3: 4.1439
  Sterimol/B4: 4.45377  Sterimol/L: 10.3477 
 
 Surface and Volume Properties
  Accessible surface: 353.046  Positive charged surface: 153.325  Negative charged surface: 199.721  Volume: 161.125
  Hydrophobic surface: 249.935  Hydrophilic surface: 103.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs00011167
ACROSORGANICS-ZINC01693318