CHEMDIV-ZINC05749135

MMsINC code: MMs00997382

• Type: Ionized
• Formula: C₅H₃BrNO₂S-
• SMILES: Brc1sc(cc1N)C(=O)[O-]
• InChI: InChI=1/C5H4BrNO2S/c6-4-2(7)1-3(10-4)5(8)9/h1H,7H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=14.1163 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 221.054 g/mol
• logS: -2.54393
• SlogP: 0.4563
• Reactive groups: 0

Topological Properties

• Globularity: 1.41938e-08
• Sterimol/B1: 2.1849
• Sterimol/B2: 2.1851
• Sterimol/B3: 2.54814
• Sterimol/B4: 5.27026
• Sterimol/L: 9.94949

Surface and Volume Properties

• Accessible surface: 321.567
• Positive charged surface: 95.9851
• Negative charged surface: 225.581
• Volume: 142.375
• Hydrophobic surface: 177.215
• Hydrophilic surface: 144.352

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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