ACROSORGANICS-ZINC04404467

MMsINC code: MMs00018255

• Type: Neutral
• Formula: C₇H₈O₂S
• SMILES: S(O)(=O)c1ccc(cc1)C
• InChI: InChI=1/C7H8O2S/c1-6-2-4-7(5-3-6)10(8)9/h2-5H,1H3,(H,8,9)

Potential Energy
Epot(MMFF94)=34.8726 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.205 g/mol
• logS: -2.05835
• SlogP: 1.00992
• Reactive groups: 0

Topological Properties

• Globularity: 0.0421962
• Sterimol/B1: 2.51306
• Sterimol/B2: 3.16508
• Sterimol/B3: 3.34276
• Sterimol/B4: 4.20112
• Sterimol/L: 10.7629

Surface and Volume Properties

• Accessible surface: 330.022
• Positive charged surface: 185.651
• Negative charged surface: 144.37
• Volume: 139.5
• Hydrophobic surface: 221.751
• Hydrophilic surface: 108.271

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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