ASINEX-ZINC04384247

MMsINC code: MMs00328846

• Type: Neutral
• Formula: C₇H₆O₃S
• SMILES: s1cc(cc1C(=O)C)C(O)=O
• InChI: InChI=1/C7H6O3S/c1-4(8)6-2-5(3-11-6)7(9)10/h2-3H,1H3,(H,9,10)

Potential Energy
Epot(MMFF94)=15.7385 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 170.188 g/mol
• logS: -1.47322
• SlogP: 1.6489
• Reactive groups: 0

Topological Properties

• Globularity: 0.0127235
• Sterimol/B1: 2.19182
• Sterimol/B2: 2.51222
• Sterimol/B3: 3.61826
• Sterimol/B4: 3.83184
• Sterimol/L: 11.72

Surface and Volume Properties

• Accessible surface: 337.362
• Positive charged surface: 148.716
• Negative charged surface: 188.647
• Volume: 142.75
• Hydrophobic surface: 193.927
• Hydrophilic surface: 143.435

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