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PUBCHEM-ZINC02026903

 MMsINC code: MMs02857836
Type: Ionized
Formula: C6H3O3S-
SMILES:   s1cc(cc1)C(=O)C(=O)[O-]
InChI:   InChI=1/C6H4O3S/c7-5(6(8)9)4-1-2-10-3-4/h1-3H,(H,8,9)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.153 g/mol  logS: -1.59983  SlogP: -0.3193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188555  Sterimol/B1: 2.49369  Sterimol/B2: 2.50307  Sterimol/B3: 2.86736
  Sterimol/B4: 4.65155  Sterimol/L: 10.275 
 
 Surface and Volume Properties
  Accessible surface: 298.369  Positive charged surface: 87.0249  Negative charged surface: 211.344  Volume: 123.625
  Hydrophobic surface: 168.839  Hydrophilic surface: 129.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02857835
PUBCHEM-ZINC02026903