APOLLO-ZINC00160880

MMsINC code: MMs00045971

• Type: Ionized
• Formula: C₆H₄BrO₃S-
• SMILES: Brc1scc(C(=O)[O-])c1OC
• InChI: InChI=1/C6H5BrO3S/c1-10-4-3(6(8)9)2-11-5(4)7/h2H,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=23.4196 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 236.065 g/mol
• logS: -2.72051
• SlogP: 0.8827
• Reactive groups: 0

Topological Properties

• Globularity: 0.0796115
• Sterimol/B1: 2.19001
• Sterimol/B2: 2.94655
• Sterimol/B3: 3.52729
• Sterimol/B4: 5.93872
• Sterimol/L: 8.99538

Surface and Volume Properties

• Accessible surface: 340.309
• Positive charged surface: 118.327
• Negative charged surface: 221.981
• Volume: 156.75
• Hydrophobic surface: 247.225
• Hydrophilic surface: 93.084

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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