NCID-ZINC01689466

MMsINC code: MMs02321960

• Type: Ionized
• Formula: C₅H₃N₂O₂S-
• SMILES: S=C1N=CNC(=C1)C(=O)[O-]
• InChI: InChI=1/C5H4N2O2S/c8-5(9)3-1-4(10)7-2-6-3/h1-2H,(H,8,9)(H,6,7,10)/p-1

Potential Energy
Epot(MMFF94)=16.3581 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 155.157 g/mol
• logS: -2.37125
• SlogP: -1.4209
• Reactive groups: 0

Topological Properties

• Globularity: 1.62814e-08
• Sterimol/B1: 2.33293
• Sterimol/B2: 2.33307
• Sterimol/B3: 3.22457
• Sterimol/B4: 5.12891
• Sterimol/L: 9.87538

Surface and Volume Properties

• Accessible surface: 297.922
• Positive charged surface: 117.257
• Negative charged surface: 180.665
• Volume: 124
• Hydrophobic surface: 58.7429
• Hydrophilic surface: 239.1791

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