PUBCHEM-ZINC02026903

MMsINC code: MMs02857835

• Type: Neutral
• Formula: C₆H₄O₃S
• 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)

Potential Energy
Epot(MMFF94)=38.8878 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.161 g/mol
• logS: -1.33938
• SlogP: 1.0154
• Reactive groups: 0

Topological Properties

• Globularity: 1.51516e-07
• Sterimol/B1: 2.18405
• Sterimol/B2: 2.18595
• Sterimol/B3: 2.92905
• Sterimol/B4: 4.67477
• Sterimol/L: 10.6724

Surface and Volume Properties

• Accessible surface: 303.982
• Positive charged surface: 112.432
• Negative charged surface: 191.55
• Volume: 126.375
• Hydrophobic surface: 169.004
• Hydrophilic surface: 134.978

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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