NCID-ZINC01731413

MMsINC code: MMs02354309

• Type: Neutral
• Formula: C₅H₆N₂O₂S
• SMILES: s1ccnc1NCC(O)=O
• InChI: InChI=1/C5H6N2O2S/c8-4(9)3-7-5-6-1-2-10-5/h1-2H,3H2,(H,6,7)(H,8,9)

Potential Energy
Epot(MMFF94)=12.0868 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.181 g/mol
• logS: -0.64855
• SlogP: 0.6396
• Reactive groups: 0

Topological Properties

• Globularity: 0.0135215
• Sterimol/B1: 2.37472
• Sterimol/B2: 2.37538
• Sterimol/B3: 2.41963
• Sterimol/B4: 4.62279
• Sterimol/L: 11.9721

Surface and Volume Properties

• Accessible surface: 330.644
• Positive charged surface: 192.523
• Negative charged surface: 138.121
• Volume: 133.125
• Hydrophobic surface: 182.566
• Hydrophilic surface: 148.078

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