ACROSORGANICS-ZINC00167080

MMsINC code: MMs00006397

• Type: Neutral
• Formula: C₇H₄F₃S-
• SMILES: [S-]c1ccc(cc1)C(F)(F)F
• InChI: InChI=1/C7H5F3S/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H/p-1

Potential Energy
Epot(MMFF94)=18.6315 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 177.169 g/mol
• logS: -3.59321
• SlogP: 2.9227
• Reactive groups: 0

Topological Properties

• Globularity: 0.0397037
• Sterimol/B1: 2.33534
• Sterimol/B2: 2.43684
• Sterimol/B3: 2.76879
• Sterimol/B4: 4.85323
• Sterimol/L: 10.4954

Surface and Volume Properties

• Accessible surface: 319.229
• Positive charged surface: 72.5786
• Negative charged surface: 246.65
• Volume: 136.375
• Hydrophobic surface: 144.601
• Hydrophilic surface: 174.628

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