PUBCHEM-ZINC01661166

MMsINC code: MMs02818259

• Type: Neutral
• Formula: C₅H₆N₂O₂S
• SMILES: S(=O)(=O)(N)c1cccnc1
• InChI: InChI=1/C5H6N2O2S/c6-10(8,9)5-2-1-3-7-4-5/h1-4H,(H2,6,8,9)

Potential Energy
Epot(MMFF94)=-6.25164 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.181 g/mol
• logS: -0.35335
• SlogP: -0.271
• Reactive groups: 0

Topological Properties

• Globularity: 0.115531
• Sterimol/B1: 2.64134
• Sterimol/B2: 2.91469
• Sterimol/B3: 3.12742
• Sterimol/B4: 4.57602
• Sterimol/L: 9.95367

Surface and Volume Properties

• Accessible surface: 308.218
• Positive charged surface: 179.114
• Negative charged surface: 129.104
• Volume: 126.5
• Hydrophobic surface: 159.295
• Hydrophilic surface: 148.923

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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