OAKWOOD-ZINC04255444

MMsINC code: MMs02550275

• Type: Neutral
• Formula: C₆H₃F₂S-
• SMILES: [S-]c1cc(F)cc(F)c1
• InChI: InChI=1/C6H4F2S/c7-4-1-5(8)3-6(9)2-4/h1-3,9H/p-1

Potential Energy
Epot(MMFF94)=1.32487 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.152 g/mol
• logS: -3.12662
• SlogP: 1.8706
• Reactive groups: 0

Topological Properties

• Globularity: 2.48283e-08
• Sterimol/B1: 2.34787
• Sterimol/B2: 2.34813
• Sterimol/B3: 3.85116
• Sterimol/B4: 3.85178
• Sterimol/L: 9.50582

Surface and Volume Properties

• Accessible surface: 284.397
• Positive charged surface: 81.8978
• Negative charged surface: 202.499
• Volume: 115.625
• Hydrophobic surface: 211.955
• Hydrophilic surface: 72.442

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 1
• 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