MDPI-ZINC04701084

MMsINC code: MMs02187548

• Type: Neutral
• Formula: C₂₇H₂₀N₂O₉S₂
• SMILES: S(O)(=O)(=O)c1cc(\N=C(\C)/C=2C(=O)N(c3c(cccc3)C=2O)c2ccccc2)c2c(c1)cc(S(O)(=O)=O)cc2O
• InChI: InChI=1/C27H20N2O9S2/c1-15(24-26(31)20-9-5-6-10-22(20)29(27(24)32)17-7-3-2-4-8-17)28-21-13-18(39(33,34)35)11-16-12-19(40(36,37)38)14-23(30)25(16)21/h2-14,30-31H,1H3,(H,33,34,35)(H,36,37,38)/b28-15+

Potential Energy
Epot(MMFF94)=145.174 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 580.594 g/mol
• logS: -7.49014
• SlogP: 3.6474
• Reactive groups: 0

Topological Properties

• Globularity: 0.0673156
• Sterimol/B1: 2.6437
• Sterimol/B2: 4.86518
• Sterimol/B3: 5.39717
• Sterimol/B4: 8.48815
• Sterimol/L: 17.7132

Surface and Volume Properties

• Accessible surface: 788.462
• Positive charged surface: 369.143
• Negative charged surface: 410.942
• Volume: 469.5
• Hydrophobic surface: 476.613
• Hydrophilic surface: 311.849

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0