MDPI-ZINC03851727

MMsINC code: MMs02183469

• Type: Neutral
• Formula: C₇H₈N₂O₄S
• SMILES: S(=O)(=O)(N)Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C7H8N2O4S/c8-14(12,13)5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2,(H2,8,12,13)

Potential Energy
Epot(MMFF94)=30.8916 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 216.217 g/mol
• logS: -2.34576
• SlogP: 0.6497
• Reactive groups: 0

Topological Properties

• Globularity: 0.0682437
• Sterimol/B1: 2.43334
• Sterimol/B2: 2.48744
• Sterimol/B3: 3.68155
• Sterimol/B4: 4.81715
• Sterimol/L: 12.5444

Surface and Volume Properties

• Accessible surface: 378.684
• Positive charged surface: 169.864
• Negative charged surface: 208.82
• Volume: 169
• Hydrophobic surface: 167.206
• Hydrophilic surface: 211.478

Pharmacophoric Properties

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