ACROSORGANICS-ZINC00154897

MMsINC code: MMs00005017

• Type: Neutral
• Formula: C₇H₆O₂S
• SMILES: s1cccc1\C=C\C(O)=O
• InChI: InChI=1/C7H6O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9)/b4-3+

Potential Energy
Epot(MMFF94)=10.4013 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 154.189 g/mol
• logS: -1.66677
• SlogP: 1.8459
• Reactive groups: 0

Topological Properties

• Globularity: 1.39756e-07
• Sterimol/B1: 2.18409
• Sterimol/B2: 2.18591
• Sterimol/B3: 3.24471
• Sterimol/B4: 4.00207
• Sterimol/L: 11.6139

Surface and Volume Properties

• Accessible surface: 326.731
• Positive charged surface: 138.302
• Negative charged surface: 188.429
• Volume: 138.5
• Hydrophobic surface: 223.07
• Hydrophilic surface: 103.661

Pharmacophoric Properties

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