COMBIBLOCK-ZINC04198767

MMsINC code: MMs01120336

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

Potential Energy
Epot(MMFF94)=15.3474 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 208.035 g/mol
• logS: -2.06896
• SlogP: 1.6038
• Reactive groups: 0

Topological Properties

• Globularity: 2.62276e-07
• Sterimol/B1: 2.18416
• Sterimol/B2: 2.18584
• Sterimol/B3: 2.43361
• Sterimol/B4: 5.30013
• Sterimol/L: 9.96529

Surface and Volume Properties

• Accessible surface: 313.497
• Positive charged surface: 83.6798
• Negative charged surface: 229.818
• Volume: 127.875
• Hydrophobic surface: 193.563
• Hydrophilic surface: 119.934

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• 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