MDPI-ZINC03844752

MMsINC code: MMs02178022

• Type: Neutral
• Formula: C₇H₅NO₇S
• SMILES: S(O)(=O)(=O)c1cc(cc([N+](=O)[O-])c1)C(O)=O
• InChI: InChI=1/C7H5NO7S/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h1-3H,(H,9,10)(H,13,14,15)

Potential Energy
Epot(MMFF94)=30.6547 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 247.183 g/mol
• logS: -2.19458
• SlogP: -0.026
• Reactive groups: 0

Topological Properties

• Globularity: 0.0374239
• Sterimol/B1: 2.73105
• Sterimol/B2: 2.85722
• Sterimol/B3: 5.01431
• Sterimol/B4: 5.29676
• Sterimol/L: 11.1236

Surface and Volume Properties

• Accessible surface: 385.884
• Positive charged surface: 132.286
• Negative charged surface: 253.598
• Volume: 171
• Hydrophobic surface: 87.9413
• Hydrophilic surface: 297.9427

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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