ALFAAESAR-ZINC00167095

MMsINC code: MMs00020631

• Type: Neutral
• Formula: C₆H₃ClFS-
• SMILES: Clc1cc(F)ccc1[S-]
• InChI: InChI=1/C6H4ClFS/c7-5-3-4(8)1-2-6(5)9/h1-3,9H/p-1

Potential Energy
Epot(MMFF94)=16.0541 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 161.607 g/mol
• logS: -3.56593
• SlogP: 2.3849
• Reactive groups: 0

Topological Properties

• Globularity: 3.30052e-08
• Sterimol/B1: 2.34797
• Sterimol/B2: 2.34803
• Sterimol/B3: 2.95784
• Sterimol/B4: 5.21871
• Sterimol/L: 9.48185

Surface and Volume Properties

• Accessible surface: 301.897
• Positive charged surface: 76.2019
• Negative charged surface: 225.695
• Volume: 127.75
• Hydrophobic surface: 234.703
• Hydrophilic surface: 67.194

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