ACROSORGANICS-ZINC00145801

MMsINC code: MMs00004515

• Type: Ionized
• Formula: C₆H₂O₄S-2
• SMILES: s1c(ccc1C(=O)[O-])C(=O)[O-]
• InChI: InChI=1/C6H4O4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)/p-2

Potential Energy
Epot(MMFF94)=32.527 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.144 g/mol
• logS: -1.80417
• SlogP: -1.5249
• Reactive groups: 0

Topological Properties

• Globularity: 1.24772e-08
• Sterimol/B1: 2.1847
• Sterimol/B2: 2.1853
• Sterimol/B3: 2.37586
• Sterimol/B4: 4.6528
• Sterimol/L: 10.5277

Surface and Volume Properties

• Accessible surface: 303.558
• Positive charged surface: 80.7587
• Negative charged surface: 222.799
• Volume: 124.25
• Hydrophobic surface: 121.704
• Hydrophilic surface: 181.854

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 4
• 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