ANALYTICONDISCOVERY-ZINC04221796

MMsINC code: MMs00030171

• Type: Neutral
• Formula: C₂₆H₂₈N₄O₇S
• SMILES: S(=O)(=O)(CC(=O)NC1C=C(CC(O)C1O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)c1ccccc1
• InChI: InChI=1/C26H28N4O7S/c27-25(34)21(11-16-13-28-19-9-5-4-8-18(16)19)30-26(35)15-10-20(24(33)22(31)12-15)29-23(32)14-38(36,37)17-6-2-1-3-7-17/h1-10,13,20-22,24,28,31,33H,11-12,14H2,(H2,27,34)(H,29,32)(H,30,35)/t20-,21-,22-,24-/m1/s1

Potential Energy
Epot(MMFF94)=93.7726 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.597 g/mol
• logS: -4.40963
• SlogP: -0.30893
• Reactive groups: 0

Topological Properties

• Globularity: 0.113858
• Sterimol/B1: 4.44636
• Sterimol/B2: 4.69154
• Sterimol/B3: 5.04012
• Sterimol/B4: 9.33276
• Sterimol/L: 18.9461

Surface and Volume Properties

• Accessible surface: 834.654
• Positive charged surface: 472.803
• Negative charged surface: 358.234
• Volume: 475.75
• Hydrophobic surface: 489.883
• Hydrophilic surface: 344.771

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0