ANALYTICONDISCOVERY-ZINC04200776

MMsINC code: MMs00029534

• Type: Neutral
• Formula: C₂₄H₂₈N₄O₇S₂
• SMILES: S(=O)(=O)(N1CCN(S(=O)(=O)C)CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)c1ccccc1
• InChI: InChI=1/C24H28N4O7S2/c1-35-24(30)21(14-17-15-25-20-11-7-6-10-19(17)20)26-23(29)22-16-27(36(2,31)32)12-13-28(22)37(33,34)18-8-4-3-5-9-18/h3-11,15,21-22,25H,12-14,16H2,1-2H3,(H,26,29)/t21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=131.78 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 548.641 g/mol
• logS: -4.03133
• SlogP: 0.70287
• Reactive groups: 0

Topological Properties

• Globularity: 0.271971
• Sterimol/B1: 2.2658
• Sterimol/B2: 3.4577
• Sterimol/B3: 7.3529
• Sterimol/B4: 11.4723
• Sterimol/L: 16.2849

Surface and Volume Properties

• Accessible surface: 772.652
• Positive charged surface: 479.671
• Negative charged surface: 289.99
• Volume: 473
• Hydrophobic surface: 607.825
• Hydrophilic surface: 164.827

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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