COMBIBLOCK-ZINC04198767

MMsINC code: MMs01120337

• Type: Ionized
• Formula: C₄HBrNO₂S-
• SMILES: Brc1scc(n1)C(=O)[O-]
• InChI: InChI=1/C4H2BrNO2S/c5-4-6-2(1-9-4)3(7)8/h1H,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=26.537 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 207.027 g/mol
• logS: -2.32941
• SlogP: 0.2691
• Reactive groups: 0

Topological Properties

• Globularity: 1.21024e-08
• Sterimol/B1: 2.18458
• Sterimol/B2: 2.18542
• Sterimol/B3: 2.40182
• Sterimol/B4: 4.89907
• Sterimol/L: 10.1557

Surface and Volume Properties

• Accessible surface: 304.696
• Positive charged surface: 49.2421
• Negative charged surface: 255.454
• Volume: 126.5
• Hydrophobic surface: 190.455
• Hydrophilic surface: 114.241

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