OAKWOOD-ZINC04255982

MMsINC code: MMs02550455

• Type: Neutral
• Formula: C₇H₆FS-
• SMILES: [S-]c1cc(C)c(F)cc1
• InChI: InChI=1/C7H7FS/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3/p-1

Potential Energy
Epot(MMFF94)=9.37401 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.189 g/mol
• logS: -2.99211
• SlogP: 2.03992
• Reactive groups: 0

Topological Properties

• Globularity: 0.0295444
• Sterimol/B1: 2.34576
• Sterimol/B2: 2.51021
• Sterimol/B3: 4.05519
• Sterimol/B4: 4.62328
• Sterimol/L: 9.089

Surface and Volume Properties

• Accessible surface: 310.96
• Positive charged surface: 123.685
• Negative charged surface: 187.275
• Volume: 131
• Hydrophobic surface: 237.712
• Hydrophilic surface: 73.248

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