ASINEX-ZINC04202305

MMsINC code: MMs00317581

• Type: Neutral
• Formula: C₄H₄N₂O₂S
• SMILES: s1cc(nc1N)C(O)=O
• InChI: InChI=1/C4H4N2O2S/c5-4-6-2(1-9-4)3(7)8/h1H,(H2,5,6)(H,7,8)

Potential Energy
Epot(MMFF94)=5.51039 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.154 g/mol
• logS: -0.69945
• SlogP: 0.4235
• Reactive groups: 0

Topological Properties

• Globularity: 2.25298e-07
• Sterimol/B1: 2.18387
• Sterimol/B2: 2.18613
• Sterimol/B3: 2.35371
• Sterimol/B4: 4.91965
• Sterimol/L: 9.63173

Surface and Volume Properties

• Accessible surface: 291.723
• Positive charged surface: 147.788
• Negative charged surface: 143.935
• Volume: 114.125
• Hydrophobic surface: 96.3547
• Hydrophilic surface: 195.3683

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