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ACROSORGANICS-ZINC02013572

 MMsINC code: MMs00012319
Type: Ionized
Formula: C8H9O3S-
SMILES:   S(=O)(=O)([O-])c1cc(ccc1C)C
InChI:   InChI=1/C8H10O3S/c1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)/p-1

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Potential Energy
Epot(MMFF94)=34.2108 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: 0.0579039  Sterimol/B1: 2.97693  Sterimol/B2: 3.10763  Sterimol/B3: 4.55705
  Sterimol/B4: 4.68595  Sterimol/L: 9.78658 
 
 Surface and Volume Properties
  Accessible surface: 351.664  Positive charged surface: 153.981  Negative charged surface: 197.684  Volume: 161.125
  Hydrophobic surface: 248.469  Hydrophilic surface: 103.195
 
 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:


MMs00012318
ACROSORGANICS-ZINC02013572