NCID-ZINC01689466

MMsINC code: MMs02321959

• Type: Neutral
• Formula: C₅H₄N₂O₂S
• SMILES: S=C1N=CNC(=C1)C(O)=O
• InChI: InChI=1/C5H4N2O2S/c8-5(9)3-1-4(10)7-2-6-3/h1-2H,(H,8,9)(H,6,7,10)

Potential Energy
Epot(MMFF94)=11.0083 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 156.165 g/mol
• logS: -2.1108
• SlogP: -0.0862
• Reactive groups: 0

Topological Properties

• Globularity: 3.22785e-07
• Sterimol/B1: 2.33285
• Sterimol/B2: 2.33315
• Sterimol/B3: 3.12014
• Sterimol/B4: 5.14186
• Sterimol/L: 10.4974

Surface and Volume Properties

• Accessible surface: 299.953
• Positive charged surface: 149.882
• Negative charged surface: 150.071
• Volume: 126.375
• Hydrophobic surface: 57.0768
• Hydrophilic surface: 242.8762

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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