ACROSORGANICS-ZINC00155667

MMsINC code: MMs00005203

• Type: Neutral
• Formula: C₅H₆N₂O₂S
• SMILES: s1cc(nc1N)CC(O)=O
• InChI: InChI=1/C5H6N2O2S/c6-5-7-3(2-10-5)1-4(8)9/h2H,1H2,(H2,6,7)(H,8,9)

Potential Energy
Epot(MMFF94)=5.90301 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.181 g/mol
• logS: -0.76092
• SlogP: 0.35237
• Reactive groups: 0

Topological Properties

• Globularity: 0.0610738
• Sterimol/B1: 2.40521
• Sterimol/B2: 2.44463
• Sterimol/B3: 3.38843
• Sterimol/B4: 5.00977
• Sterimol/L: 10.4574

Surface and Volume Properties

• Accessible surface: 321.359
• Positive charged surface: 184.974
• Negative charged surface: 136.385
• Volume: 129
• Hydrophobic surface: 135.678
• Hydrophilic surface: 185.681

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