ACROSORGANICS-ZINC03860779

MMsINC code: MMs00015545

• Type: Neutral
• Formula: C₈H₅F₃O₂S
• SMILES: s1cccc1C(=O)CC(=O)C(F)(F)F
• InChI: InChI=1/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2

Potential Energy
Epot(MMFF94)=44.9352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 222.186 g/mol
• logS: -2.79272
• SlogP: 2.8722
• Reactive groups: 1

Topological Properties

• Globularity: 0.0255715
• Sterimol/B1: 2.63664
• Sterimol/B2: 2.63949
• Sterimol/B3: 3.39104
• Sterimol/B4: 3.91957
• Sterimol/L: 12.0719

Surface and Volume Properties

• Accessible surface: 368.574
• Positive charged surface: 111.201
• Negative charged surface: 257.374
• Volume: 161.375
• Hydrophobic surface: 196.138
• Hydrophilic surface: 172.436

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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