IFLAB-ZINC01236698

MMsINC code: MMs01983755

• Type: Ionized
• Formula: C₅H₅N₂O₃S-
• SMILES: S1CC(=O)N=C1NCC(=O)[O-]
• InChI: InChI=1/C5H6N2O3S/c8-3-2-11-5(7-3)6-1-4(9)10/h1-2H2,(H,9,10)(H,6,7,8)/p-1

Potential Energy
Epot(MMFF94)=3.26536 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.172 g/mol
• logS: -1.69816
• SlogP: -2.0447
• Reactive groups: 0

Topological Properties

• Globularity: 0.0304322
• Sterimol/B1: 2.38467
• Sterimol/B2: 2.38574
• Sterimol/B3: 3.24495
• Sterimol/B4: 4.12763
• Sterimol/L: 11.1644

Surface and Volume Properties

• Accessible surface: 333.544
• Positive charged surface: 163.705
• Negative charged surface: 169.838
• Volume: 135
• Hydrophobic surface: 100.501
• Hydrophilic surface: 233.043

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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