ASINEX-ZINC04109049

MMsINC code: MMs00304075

• Type: Ionized
• Formula: C₅HBr₂O₂S-
• SMILES: Brc1c(scc1Br)C(=O)[O-]
• InChI: InChI=1/C5H2Br2O2S/c6-2-1-10-4(3(2)7)5(8)9/h1H,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=14.4879 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 284.935 g/mol
• logS: -3.60218
• SlogP: 1.6366
• Reactive groups: 0

Topological Properties

• Globularity: 0.0385204
• Sterimol/B1: 2.6264
• Sterimol/B2: 2.70821
• Sterimol/B3: 2.95419
• Sterimol/B4: 5.78507
• Sterimol/L: 9.76921

Surface and Volume Properties

• Accessible surface: 338.334
• Positive charged surface: 42.4709
• Negative charged surface: 295.863
• Volume: 157.875
• Hydrophobic surface: 257.83
• Hydrophilic surface: 80.504

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