PUBCHEM-ZINC00334411

MMsINC code: MMs02657362

• Type: Ionized
• Formula: C₆H₄BrO₂S-
• SMILES: Brc1c(csc1C(=O)[O-])C
• InChI: InChI=1/C6H5BrO2S/c1-3-2-10-5(4(3)7)6(8)9/h2H,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=17.0184 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 220.066 g/mol
• logS: -2.67226
• SlogP: 1.18252
• Reactive groups: 0

Topological Properties

• Globularity: 0.0485411
• Sterimol/B1: 2.59796
• Sterimol/B2: 2.70217
• Sterimol/B3: 4.14907
• Sterimol/B4: 4.57113
• Sterimol/L: 9.93378

Surface and Volume Properties

• Accessible surface: 327.781
• Positive charged surface: 91.261
• Negative charged surface: 236.52
• Volume: 149.375
• Hydrophobic surface: 245.521
• Hydrophilic surface: 82.26

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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