ANALYTICONDISCOVERY-ZINC04277956

MMsINC code: MMs00035475

• Type: Neutral
• Formula: C₂₆H₃₂N₆O₅S
• SMILES: S(=O)(=O)(N1CC(N(CC1)C(=O)NC(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)c1ccccc1
• InChI: InChI=1/C26H32N6O5S/c1-17(2)29-26(35)32-13-12-31(38(36,37)19-8-4-3-5-9-19)16-23(32)25(34)30-22(24(27)33)14-18-15-28-21-11-7-6-10-20(18)21/h3-11,15,17,22-23,28H,12-14,16H2,1-2H3,(H2,27,33)(H,29,35)(H,30,34)/t22-,23+/m1/s1

Potential Energy
Epot(MMFF94)=138.694 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.645 g/mol
• logS: -4.5799
• SlogP: 1.17357
• Reactive groups: 0

Topological Properties

• Globularity: 0.14041
• Sterimol/B1: 2.20286
• Sterimol/B2: 3.27977
• Sterimol/B3: 6.55454
• Sterimol/B4: 12.6572
• Sterimol/L: 15.7361

Surface and Volume Properties

• Accessible surface: 817.515
• Positive charged surface: 513.422
• Negative charged surface: 300.371
• Volume: 492.875
• Hydrophobic surface: 575.271
• Hydrophilic surface: 242.244

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