ANALYTICONDISCOVERY-ZINC04277949

MMsINC code: MMs00035470

• Type: Neutral
• Formula: C₂₄H₂₈N₆O₅S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)Nc1ccccc1)C
• InChI: InChI=1/C24H28N6O5S/c1-36(34,35)30-12-11-29(24(33)27-17-7-3-2-4-8-17)15-21(30)23(32)28-20(22(25)31)13-16-14-26-19-10-6-5-9-18(16)19/h2-10,14,20-21,26H,11-13,15H2,1H3,(H2,25,31)(H,27,33)(H,28,32)/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=153.261 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.591 g/mol
• logS: -3.92548
• SlogP: 0.85837
• Reactive groups: 0

Topological Properties

• Globularity: 0.158578
• Sterimol/B1: 2.90098
• Sterimol/B2: 3.39731
• Sterimol/B3: 6.19384
• Sterimol/B4: 10.6555
• Sterimol/L: 16.3893

Surface and Volume Properties

• Accessible surface: 746.073
• Positive charged surface: 450.705
• Negative charged surface: 290.431
• Volume: 451.625
• Hydrophobic surface: 544.337
• Hydrophilic surface: 201.736

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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