ALFAAESAR-ZINC00163161

MMsINC code: MMs00020492

• Type: Neutral
• Formula: C₆H₃F₂S-
• SMILES: [S-]c1ccc(F)cc1F
• InChI: InChI=1/C6H4F2S/c7-4-1-2-6(9)5(8)3-4/h1-3,9H/p-1

Potential Energy
Epot(MMFF94)=13.3364 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: 2.12486e-08
• Sterimol/B1: 2.34792
• Sterimol/B2: 2.34808
• Sterimol/B3: 2.57211
• Sterimol/B4: 4.94154
• Sterimol/L: 9.74803

Surface and Volume Properties

• Accessible surface: 282.905
• Positive charged surface: 84.1122
• Negative charged surface: 198.793
• Volume: 116.125
• Hydrophobic surface: 211.52
• Hydrophilic surface: 71.385

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