PUBCHEM-ZINC06524379

MMsINC code: MMs03782448

• Type: Ionized
• Formula: C₆H₂Br₃O₃S-
• SMILES: Brc1cc(Br)cc(Br)c1S(=O)(=O)[O-]
• InChI: InChI=1/C6H3Br3O3S/c7-3-1-4(8)6(5(9)2-3)13(10,11)12/h1-2H,(H,10,11,12)/p-1

Potential Energy
Epot(MMFF94)=26.9993 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.857 g/mol
• logS: -4.77764
• SlogP: 2.8782
• Reactive groups: 0

Topological Properties

• Globularity: 0.052252
• Sterimol/B1: 2.64423
• Sterimol/B2: 3.14017
• Sterimol/B3: 3.90987
• Sterimol/B4: 6.31763
• Sterimol/L: 10.8665

Surface and Volume Properties

• Accessible surface: 401.86
• Positive charged surface: 42.4195
• Negative charged surface: 359.441
• Volume: 203.875
• Hydrophobic surface: 311.1
• Hydrophilic surface: 90.76

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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