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ALFAAESAR-ZINC00039685

 MMsINC code: MMs00019269
Type: Ionized
Formula: C8H7O4S-
SMILES:   S(=O)(=O)(CC(=O)[O-])c1ccccc1
InChI:   InChI=1/C8H8O4S/c9-8(10)6-13(11,12)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.30476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.206 g/mol  logS: -1.78186  SlogP: -0.7898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089421  Sterimol/B1: 2.38344  Sterimol/B2: 3.64626  Sterimol/B3: 3.6482
  Sterimol/B4: 3.71914  Sterimol/L: 11.573 
 
 Surface and Volume Properties
  Accessible surface: 361.323  Positive charged surface: 145.802  Negative charged surface: 215.521  Volume: 163.875
  Hydrophobic surface: 214.792  Hydrophilic surface: 146.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00019268
ALFAAESAR-ZINC00039685