NCID-ZINC04876964

MMsINC code: MMs02411187

• Type: Neutral
• Formula: C₈H₄BrF₃O₂S
• SMILES: Brc1sc(cc1)C(=O)CC(=O)C(F)(F)F
• InChI: InChI=1/C8H4BrF3O2S/c9-7-2-1-5(15-7)4(13)3-6(14)8(10,11)12/h1-2H,3H2

Potential Energy
Epot(MMFF94)=44.0889 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.082 g/mol
• logS: -4.19437
• SlogP: 3.6347
• Reactive groups: 1

Topological Properties

• Globularity: 0.0247299
• Sterimol/B1: 2.58567
• Sterimol/B2: 2.63674
• Sterimol/B3: 2.63939
• Sterimol/B4: 5.42722
• Sterimol/L: 13.0768

Surface and Volume Properties

• Accessible surface: 411.362
• Positive charged surface: 90.1413
• Negative charged surface: 321.221
• Volume: 189.375
• Hydrophobic surface: 239.111
• Hydrophilic surface: 172.251

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