APOLLO-ZINC02245232

MMsINC code: MMs00051436

• Type: Neutral
• Formula: C₃HBr₂NS
• SMILES: Brc1nc(Br)sc1
• InChI: InChI=1/C3HBr2NS/c4-2-1-7-3(5)6-2/h1H

Potential Energy
Epot(MMFF94)=8.11111 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 242.922 g/mol
• logS: -3.34829
• SlogP: 2.6681
• Reactive groups: 0

Topological Properties

• Globularity: 2.75775e-07
• Sterimol/B1: 2.18495
• Sterimol/B2: 2.18505
• Sterimol/B3: 2.86487
• Sterimol/B4: 4.64895
• Sterimol/L: 9.86568

Surface and Volume Properties

• Accessible surface: 308.94
• Positive charged surface: 32.8623
• Negative charged surface: 276.078
• Volume: 130.375
• Hydrophobic surface: 284.016
• Hydrophilic surface: 24.924

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