ACROSORGANICS-ZINC02585387

MMsINC code: MMs00014897

• Type: Ionized
• Formula: C₈H₁₀F₃O₂S-
• SMILES: S1CCCC1CC(C(=O)[O-])C(F)(F)F
• InChI: InChI=1/C8H11F3O2S/c9-8(10,11)6(7(12)13)4-5-2-1-3-14-5/h5-6H,1-4H2,(H,12,13)/p-1/t5-,6+/m0/s1

Potential Energy
Epot(MMFF94)=-1.8504 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 227.226 g/mol
• logS: -2.43233
• SlogP: 1.6204
• Reactive groups: 1

Topological Properties

• Globularity: 0.179956
• Sterimol/B1: 2.92914
• Sterimol/B2: 3.44406
• Sterimol/B3: 3.76513
• Sterimol/B4: 4.35528
• Sterimol/L: 10.4735

Surface and Volume Properties

• Accessible surface: 370.563
• Positive charged surface: 173.047
• Negative charged surface: 197.516
• Volume: 175.5
• Hydrophobic surface: 174.104
• Hydrophilic surface: 196.459

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1