NCID-ZINC01727106

MMsINC code: MMs02350735

• Type: Neutral
• Formula: C₅H₆N₂O₂S
• SMILES: s1cc(nc1CN)C(O)=O
• InChI: InChI=1/C5H6N2O2S/c6-1-4-7-3(2-10-4)5(8)9/h2H,1,6H2,(H,8,9)

Potential Energy
Epot(MMFF94)=23.6498 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.181 g/mol
• logS: 0.12643
• SlogP: 0.5664
• Reactive groups: 0

Topological Properties

• Globularity: 0.0589301
• Sterimol/B1: 2.51155
• Sterimol/B2: 2.55723
• Sterimol/B3: 2.80838
• Sterimol/B4: 5.08967
• Sterimol/L: 10.4897

Surface and Volume Properties

• Accessible surface: 322.615
• Positive charged surface: 182.282
• Negative charged surface: 140.333
• Volume: 129.5
• Hydrophobic surface: 134.877
• Hydrophilic surface: 187.738

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