OAKWOOD-ZINC04255980

MMsINC code: MMs02550451

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

Potential Energy
Epot(MMFF94)=9.74764 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: 0.0278987
• Sterimol/B1: 2.34766
• Sterimol/B2: 2.50501
• Sterimol/B3: 3.62852
• Sterimol/B4: 3.87458
• Sterimol/L: 10.4158

Surface and Volume Properties

• Accessible surface: 311.023
• Positive charged surface: 122.371
• Negative charged surface: 188.652
• Volume: 130.5
• Hydrophobic surface: 237.739
• Hydrophilic surface: 73.284

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