ACROSORGANICS-ZINC00145801

MMsINC code: MMs00004514

• Type: Neutral
• Formula: C₆H₄O₄S
• 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)

Potential Energy
Epot(MMFF94)=10.8981 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.16 g/mol
• logS: -1.28327
• SlogP: 1.1445
• Reactive groups: 0

Topological Properties

• Globularity: 1.4895e-07
• Sterimol/B1: 2.18324
• Sterimol/B2: 2.18676
• Sterimol/B3: 2.39555
• Sterimol/B4: 4.65708
• Sterimol/L: 10.8399

Surface and Volume Properties

• Accessible surface: 321.621
• Positive charged surface: 137.6
• Negative charged surface: 184.02
• Volume: 135
• Hydrophobic surface: 122.015
• Hydrophilic surface: 199.606

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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