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PUBCHEM-ZINC02043091

 MMsINC code: MMs02863899
Type: Ionized
Formula: C8H9O4S-
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)/p-1/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.222 g/mol  logS: -1.19017  SlogP: 0.09267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806765  Sterimol/B1: 3.01132  Sterimol/B2: 3.23604  Sterimol/B3: 3.62479
  Sterimol/B4: 3.69868  Sterimol/L: 11.7295 
 
 Surface and Volume Properties
  Accessible surface: 371.561  Positive charged surface: 158.559  Negative charged surface: 213.002  Volume: 167.625
  Hydrophobic surface: 226.316  Hydrophilic surface: 145.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs02863898
PUBCHEM-ZINC02043091