ASINEX-ZINC02584200

MMsINC code: MMs00275416

• Type: Neutral
• Formula: C₄H₄N₂O₂S
• SMILES: Sc1[nH]cc(n1)C(O)=O
• InChI: InChI=1/C4H4N2O2S/c7-3(8)2-1-5-4(9)6-2/h1H,(H,7,8)(H2,5,6,9)

Potential Energy
Epot(MMFF94)=21.8091 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.154 g/mol
• logS: -1.73114
• SlogP: 0.3966
• Reactive groups: 0

Topological Properties

• Globularity: 0.0197345
• Sterimol/B1: 2.14091
• Sterimol/B2: 2.46791
• Sterimol/B3: 2.69705
• Sterimol/B4: 4.73732
• Sterimol/L: 10.0739

Surface and Volume Properties

• Accessible surface: 302.415
• Positive charged surface: 149.088
• Negative charged surface: 153.327
• Volume: 113.375
• Hydrophobic surface: 58.933
• Hydrophilic surface: 243.482

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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