NCID-ZINC01644021

MMsINC code: MMs02285251

• Type: Ionized
• Formula: C₇H₅O₅S-
• SMILES: S(=O)(=O)([O-])C=1C=CC(=O)C(O)=CC=1
• InChI: InChI=1/C7H6O5S/c8-6-3-1-5(13(10,11)12)2-4-7(6)9/h1-4H,(H,8,9)(H,10,11,12)/p-1

Potential Energy
Epot(MMFF94)=48.3509 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 201.178 g/mol
• logS: -1.41989
• SlogP: -0.0037
• Reactive groups: 1

Topological Properties

• Globularity: 0.0329496
• Sterimol/B1: 2.83416
• Sterimol/B2: 3.04054
• Sterimol/B3: 3.04093
• Sterimol/B4: 5.38909
• Sterimol/L: 10.3851

Surface and Volume Properties

• Accessible surface: 336.18
• Positive charged surface: 113.905
• Negative charged surface: 222.275
• Volume: 152
• Hydrophobic surface: 137.701
• Hydrophilic surface: 198.479

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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