ACROSORGANICS-ZINC02022402

MMsINC code: MMs00012413

• Type: Tautomer
• Formula: C₆F₅S-
• SMILES: [S-]c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1/C6HF5S/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H/p-1

Potential Energy
Epot(MMFF94)=26.1418 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 199.122 g/mol
• logS: -4.01156
• SlogP: 2.2879
• Reactive groups: 0

Topological Properties

• Globularity: 2.50954e-08
• Sterimol/B1: 2.34732
• Sterimol/B2: 2.34868
• Sterimol/B3: 3.88729
• Sterimol/B4: 3.89115
• Sterimol/L: 9.79028

Surface and Volume Properties

• Accessible surface: 295.302
• Positive charged surface: 61.6088
• Negative charged surface: 233.693
• Volume: 123.75
• Hydrophobic surface: 226.06
• Hydrophilic surface: 69.242

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