APOLLO-ZINC00109556

MMsINC code: MMs00042835

• Type: Neutral
• Formula: C₆H₆O₄S₂
• SMILES: s1c(ccc1S(=O)(=O)C)C(O)=O
• InChI: InChI=1/C6H6O4S2/c1-12(9,10)5-3-2-4(11-5)6(7)8/h2-3H,1H3,(H,7,8)

Potential Energy
Epot(MMFF94)=24.8122 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 206.242 g/mol
• logS: -1.6129
• SlogP: 0.8498
• Reactive groups: 0

Topological Properties

• Globularity: 0.0808753
• Sterimol/B1: 2.18076
• Sterimol/B2: 2.71084
• Sterimol/B3: 4.2614
• Sterimol/B4: 4.27943
• Sterimol/L: 11.5514

Surface and Volume Properties

• Accessible surface: 358.069
• Positive charged surface: 147.17
• Negative charged surface: 210.899
• Volume: 155
• Hydrophobic surface: 187.937
• Hydrophilic surface: 170.132

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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