APOLLO-ZINC00128608

MMsINC code: MMs00043252

• Type: Neutral
• Formula: C₇H₄N₂O₂S
• SMILES: s1nc2cc(ccc2n1)C(O)=O
• InChI: InChI=1/C7H4N2O2S/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11)

Potential Energy
Epot(MMFF94)=38.7804 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 180.187 g/mol
• logS: -1.86403
• SlogP: 1.3895
• Reactive groups: 0

Topological Properties

• Globularity: 2.08707e-07
• Sterimol/B1: 2.18499
• Sterimol/B2: 2.18501
• Sterimol/B3: 2.89199
• Sterimol/B4: 4.88256
• Sterimol/L: 11.4505

Surface and Volume Properties

• Accessible surface: 323.787
• Positive charged surface: 185.553
• Negative charged surface: 138.235
• Volume: 143
• Hydrophobic surface: 108.323
• Hydrophilic surface: 215.464

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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