OAKWOOD-ZINC04255980

MMsINC code: MMs02550452

• Type: Tautomer
• Formula: C₇H₇FS
• SMILES: Sc1cc(F)c(cc1)C
• InChI: InChI=1/C7H7FS/c1-5-2-3-6(9)4-7(5)8/h2-4,9H,1H3

Potential Energy
Epot(MMFF94)=16.7514 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.197 g/mol
• logS: -2.85831
• SlogP: 2.42282
• Reactive groups: 0

Topological Properties

• Globularity: 0.0392176
• Sterimol/B1: 2.15319
• Sterimol/B2: 2.62363
• Sterimol/B3: 3.5993
• Sterimol/B4: 3.88203
• Sterimol/L: 10.1753

Surface and Volume Properties

• Accessible surface: 316.35
• Positive charged surface: 151.836
• Negative charged surface: 164.513
• Volume: 131.75
• Hydrophobic surface: 260.758
• Hydrophilic surface: 55.592

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• 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