TYGER-ZINC01442839

MMsINC code: MMs03950184

• Type: Neutral
• Formula: C₆H₈N₂S
• SMILES: s1cc(cc1)CC(N)=N
• InChI: InChI=1/C6H8N2S/c7-6(8)3-5-1-2-9-4-5/h1-2,4H,3H2,(H3,7,8)

Potential Energy
Epot(MMFF94)=20.1379 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 140.21 g/mol
• logS: -1.55298
• SlogP: 1.22654
• Reactive groups: 1

Topological Properties

• Globularity: 0.165775
• Sterimol/B1: 2.47849
• Sterimol/B2: 2.71524
• Sterimol/B3: 3.75315
• Sterimol/B4: 4.689
• Sterimol/L: 10.0274

Surface and Volume Properties

• Accessible surface: 313.215
• Positive charged surface: 169.983
• Negative charged surface: 143.232
• Volume: 133
• Hydrophobic surface: 202.838
• Hydrophilic surface: 110.377

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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