ALFAAESAR-ZINC00157049

MMsINC code: MMs00020271

• Type: Ionized
• Formula: C₆H₅BrNO₂S-
• SMILES: Brc1ccccc1S(=O)([O-])=[NH]
• InChI: InChI=1/C6H5BrNO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,(H-,8,9,10)/q-1

Potential Energy
Epot(MMFF94)=20.6723 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 235.081 g/mol
• logS: -2.72627
• SlogP: 1.4207
• Reactive groups: 0

Topological Properties

• Globularity: 0.058848
• Sterimol/B1: 2.49442
• Sterimol/B2: 2.93502
• Sterimol/B3: 3.16613
• Sterimol/B4: 6.5911
• Sterimol/L: 9.8904

Surface and Volume Properties

• Accessible surface: 340.163
• Positive charged surface: 103.951
• Negative charged surface: 236.212
• Volume: 156.875
• Hydrophobic surface: 247.807
• Hydrophilic surface: 92.356

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 3
• 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