NCID-ZINC01752172

MMsINC code: MMs02362511

• Type: Neutral
• Formula: C₄H₄N₂O₂S
• SMILES: s1c(ncc1N)C(O)=O
• InChI: InChI=1/C4H4N2O2S/c5-2-1-6-3(9-2)4(7)8/h1H,5H2,(H,7,8)

Potential Energy
Epot(MMFF94)=26.3832 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.154 g/mol
• logS: -0.08787
• SlogP: 0.4235
• Reactive groups: 0

Topological Properties

• Globularity: 1.90251e-07
• Sterimol/B1: 2.18282
• Sterimol/B2: 2.18718
• Sterimol/B3: 2.40115
• Sterimol/B4: 4.61587
• Sterimol/L: 10.3161

Surface and Volume Properties

• Accessible surface: 291.621
• Positive charged surface: 171.204
• Negative charged surface: 120.416
• Volume: 111.375
• Hydrophobic surface: 99.5074
• Hydrophilic surface: 192.1136

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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