PUBCHEM-ZINC04198760

MMsINC code: MMs03098316

• Type: Neutral
• Formula: C₄H₄BrNS
• SMILES: Brc1scc(n1)C
• InChI: InChI=1/C4H4BrNS/c1-3-2-7-4(5)6-3/h2H,1H3

Potential Energy
Epot(MMFF94)=12.9726 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 178.053 g/mol
• logS: -2.26003
• SlogP: 2.21402
• Reactive groups: 0

Topological Properties

• Globularity: 0.0436339
• Sterimol/B1: 2.1864
• Sterimol/B2: 2.51209
• Sterimol/B3: 2.85671
• Sterimol/B4: 4.13841
• Sterimol/L: 9.56331

Surface and Volume Properties

• Accessible surface: 300.236
• Positive charged surface: 94.9119
• Negative charged surface: 205.324
• Volume: 119.875
• Hydrophobic surface: 281.102
• Hydrophilic surface: 19.134

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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