CHEMSTAR-ZINC02059773

MMsINC code: MMs01079802

• Type: Neutral
• Formula: C₂₀H₁₈N₄O₇S
• SMILES: S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)c2ccccc2C(O)=O)cc1
• InChI: InChI=1/C20H18N4O7S/c1-30-17-11-16(22-20(23-17)31-2)24-32(28,29)13-9-7-12(8-10-13)21-18(25)14-5-3-4-6-15(14)19(26)27/h3-11H,1-2H3,(H,21,25)(H,26,27)(H,22,23,24)

Potential Energy
Epot(MMFF94)=51.7116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 458.451 g/mol
• logS: -5.21399
• SlogP: 2.2451
• Reactive groups: 0

Topological Properties

• Globularity: 0.0879501
• Sterimol/B1: 2.25639
• Sterimol/B2: 2.79414
• Sterimol/B3: 5.3923
• Sterimol/B4: 8.97071
• Sterimol/L: 18.4057

Surface and Volume Properties

• Accessible surface: 696.875
• Positive charged surface: 437.19
• Negative charged surface: 259.685
• Volume: 386.25
• Hydrophobic surface: 457.342
• Hydrophilic surface: 239.533

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0