CHEMDIV-ZINC05749135

MMsINC code: MMs00997381

• Type: Neutral
• Formula: C₅H₄BrNO₂S
• SMILES: Brc1sc(cc1N)C(O)=O
• InChI: InChI=1/C5H4BrNO2S/c6-4-2(7)1-3(10-4)5(8)9/h1H,7H2,(H,8,9)

Potential Energy
Epot(MMFF94)=11.141 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 222.062 g/mol
• logS: -2.28348
• SlogP: 1.791
• Reactive groups: 0

Topological Properties

• Globularity: 2.52237e-07
• Sterimol/B1: 2.1835
• Sterimol/B2: 2.1865
• Sterimol/B3: 2.5576
• Sterimol/B4: 5.27044
• Sterimol/L: 10.4853

Surface and Volume Properties

• Accessible surface: 332.117
• Positive charged surface: 119.968
• Negative charged surface: 212.15
• Volume: 145.625
• Hydrophobic surface: 179.34
• Hydrophilic surface: 152.777

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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