ALFAAESAR-ZINC04369096

MMsINC code: MMs00024789

• Type: Ionized
• Formula: C₆H₅BrNO₂S-
• SMILES: Brc1ccc(S(=O)([O-])=[NH])cc1
• InChI: InChI=1/C6H5BrNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H-,8,9,10)/q-1

Potential Energy
Epot(MMFF94)=22.2916 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: 0.0915499
• Sterimol/B1: 2.44911
• Sterimol/B2: 2.83856
• Sterimol/B3: 3.28895
• Sterimol/B4: 4.94968
• Sterimol/L: 11.2437

Surface and Volume Properties

• Accessible surface: 352.306
• Positive charged surface: 97.1489
• Negative charged surface: 255.157
• Volume: 158.375
• Hydrophobic surface: 247.581
• Hydrophilic surface: 104.725

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