NCID-ZINC01655491

MMsINC code: MMs02294092

• Type: Ionized
• Formula: C₆H₈N₂O₂S
• SMILES: s1cc[n+](CCC(=O)[O-])c1N
• InChI: InChI=1/C6H8N2O2S/c7-6-8(3-4-11-6)2-1-5(9)10/h3-4,7H,1-2H2,(H,9,10)

Potential Energy
Epot(MMFF94)=-55.8304 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.208 g/mol
• logS: -0.58496
• SlogP: -0.9758
• Reactive groups: 0

Topological Properties

• Globularity: 0.133927
• Sterimol/B1: 2.56275
• Sterimol/B2: 2.9853
• Sterimol/B3: 3.18666
• Sterimol/B4: 5.41671
• Sterimol/L: 10.5408

Surface and Volume Properties

• Accessible surface: 322.712
• Positive charged surface: 186.339
• Negative charged surface: 136.373
• Volume: 146
• Hydrophobic surface: 187.858
• Hydrophilic surface: 134.854

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 2
• Basic groups: 2
• 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