ASINEX-ZINC02584200

MMsINC code: MMs00275417

• Type: Ionized
• Formula: C₄H₃N₂O₂S-
• SMILES: Sc1[nH]cc(n1)C(=O)[O-]
• InChI: InChI=1/C4H4N2O2S/c7-3(8)2-1-5-4(9)6-2/h1H,(H,7,8)(H2,5,6,9)/p-1

Potential Energy
Epot(MMFF94)=28.1243 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.146 g/mol
• logS: -1.99159
• SlogP: -0.9381
• Reactive groups: 0

Topological Properties

• Globularity: 1.81635e-08
• Sterimol/B1: 2.18465
• Sterimol/B2: 2.18535
• Sterimol/B3: 2.36325
• Sterimol/B4: 4.97706
• Sterimol/L: 10.1485

Surface and Volume Properties

• Accessible surface: 288.21
• Positive charged surface: 112.923
• Negative charged surface: 175.287
• Volume: 109.375
• Hydrophobic surface: 58.937
• Hydrophilic surface: 229.273

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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