PUBCHEM-ZINC05420172

MMsINC code: MMs03263666

• Type: Neutral
• Formula: C₈H₁₂N₃O₅S+
• SMILES: SCC(NC(=O)/C(/[N+]#N)=C(\OCC)/O)C(O)=O
• InChI: InChI=1/C8H11N3O5S/c1-2-16-8(15)5(11-9)6(12)10-4(3-17)7(13)14/h4H,2-3H2,1H3,(H3-,10,12,13,14,15,17)/p+1/b8-5-/t4-/m0/s1

Potential Energy
Epot(MMFF94)=22.849 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 262.266 g/mol
• logS: -1.40799
• SlogP: 0.10228
• Reactive groups: 1

Topological Properties

• Globularity: 0.0559274
• Sterimol/B1: 3.04852
• Sterimol/B2: 3.4677
• Sterimol/B3: 3.84591
• Sterimol/B4: 4.96011
• Sterimol/L: 15.0496

Surface and Volume Properties

• Accessible surface: 472.533
• Positive charged surface: 286.797
• Negative charged surface: 185.736
• Volume: 214
• Hydrophobic surface: 208.845
• Hydrophilic surface: 263.688

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1