OAKWOOD-ZINC04255982

MMsINC code: MMs02550456

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

Potential Energy
Epot(MMFF94)=18.686 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: 0.0443895
• Sterimol/B1: 2.16165
• Sterimol/B2: 2.60454
• Sterimol/B3: 3.08105
• Sterimol/B4: 4.97352
• Sterimol/L: 9.43158

Surface and Volume Properties

• Accessible surface: 314.283
• Positive charged surface: 152.451
• Negative charged surface: 161.831
• Volume: 132.125
• Hydrophobic surface: 260.178
• Hydrophilic surface: 54.105

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