OAKWOOD-ZINC04243674

MMsINC code: MMs02548898

• Type: Neutral
• Formula: C₉H₅F₅O₂S
• SMILES: s1cccc1C(=O)CC(=O)C(F)(F)C(F)(F)F
• InChI: InChI=1/C9H5F5O2S/c10-8(11,9(12,13)14)7(16)4-5(15)6-2-1-3-17-6/h1-3H,4H2

Potential Energy
Epot(MMFF94)=52.9297 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 272.193 g/mol
• logS: -3.49606
• SlogP: 3.9274
• Reactive groups: 1

Topological Properties

• Globularity: 0.0468587
• Sterimol/B1: 3.23419
• Sterimol/B2: 3.3609
• Sterimol/B3: 3.69553
• Sterimol/B4: 3.80054
• Sterimol/L: 12.861

Surface and Volume Properties

• Accessible surface: 398.43
• Positive charged surface: 99.9183
• Negative charged surface: 298.511
• Volume: 184.375
• Hydrophobic surface: 185.003
• Hydrophilic surface: 213.427

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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