IBS-ZINC04862966

MMsINC code: MMs01902571

• Type: Ionized
• Formula: C₄H₅N₂O₂S-
• SMILES: S1CC(N=C1N)C(=O)[O-]
• InChI: InChI=1/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)/p-1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=8.14254 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.162 g/mol
• logS: -1.41684
• SlogP: -1.8336
• Reactive groups: 0

Topological Properties

• Globularity: 0.173159
• Sterimol/B1: 2.31005
• Sterimol/B2: 2.8905
• Sterimol/B3: 3.56898
• Sterimol/B4: 5.08122
• Sterimol/L: 8.77956

Surface and Volume Properties

• Accessible surface: 291.12
• Positive charged surface: 153.053
• Negative charged surface: 138.067
• Volume: 115.875
• Hydrophobic surface: 67.3266
• Hydrophilic surface: 223.7934

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• 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