PUBCHEM-ZINC02472294

MMsINC code: MMs02888655

• Type: Neutral
• Formula: C₂₂H₁₈N₄O₆S
• SMILES: S(=O)(=O)(N)c1ccc(NC(=O)/C(/NC(=O)c2ccccc2)=C/c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1/C22H18N4O6S/c23-33(31,32)19-12-8-17(9-13-19)24-22(28)20(25-21(27)16-4-2-1-3-5-16)14-15-6-10-18(11-7-15)26(29)30/h1-14H,(H,24,28)(H,25,27)(H2,23,31,32)/b20-14+

Potential Energy
Epot(MMFF94)=122.338 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.474 g/mol
• logS: -6.88355
• SlogP: 2.6518
• Reactive groups: 0

Topological Properties

• Globularity: 0.053339
• Sterimol/B1: 3.28742
• Sterimol/B2: 3.73899
• Sterimol/B3: 6.10075
• Sterimol/B4: 8.18664
• Sterimol/L: 17.0449

Surface and Volume Properties

• Accessible surface: 709.32
• Positive charged surface: 334.55
• Negative charged surface: 374.77
• Volume: 398.25
• Hydrophobic surface: 443.179
• Hydrophilic surface: 266.141

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0