PUBCHEM-ZINC02527947

MMsINC code: MMs02893849

• Type: Ionized
• Formula: C₆H₅O₅S-
• SMILES: S(Oc1ccc(O)cc1)(=O)(=O)[O-]
• InChI: InChI=1/C6H6O5S/c7-5-1-3-6(4-2-5)11-12(8,9)10/h1-4,7H,(H,8,9,10)/p-1

Potential Energy
Epot(MMFF94)=22.9761 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 189.167 g/mol
• logS: -1.2773
• SlogP: 0.2312
• Reactive groups: 0

Topological Properties

• Globularity: 0.0319463
• Sterimol/B1: 2.78124
• Sterimol/B2: 3.03981
• Sterimol/B3: 3.03988
• Sterimol/B4: 4.89031
• Sterimol/L: 11.417

Surface and Volume Properties

• Accessible surface: 331.335
• Positive charged surface: 123.996
• Negative charged surface: 207.339
• Volume: 138.875
• Hydrophobic surface: 155.383
• Hydrophilic surface: 175.952

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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