ANALYTICONDISCOVERY-ZINC04201086

MMsINC code: MMs00029751

• Type: Neutral
• Formula: C₂₆H₃₆N₆O₄S
• SMILES: S(CC(=O)N1CCC(NC(=O)NC2CCCCC2)C1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C
• InChI: InChI=1/C26H36N6O4S/c1-37-15-22(33)32-12-11-20(31-26(36)29-17-7-3-2-4-8-17)23(32)25(35)30-21(24(27)34)13-16-14-28-19-10-6-5-9-18(16)19/h5-6,9-10,14,17,20-21,23,28H,2-4,7-8,11-13,15H2,1H3,(H2,27,34)(H,30,35)(H2,29,31,36)/t20-,21+,23-/m0/s1

Potential Energy
Epot(MMFF94)=80.0487 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 528.678 g/mol
• logS: -5.05494
• SlogP: 1.64487
• Reactive groups: 1

Topological Properties

• Globularity: 0.141464
• Sterimol/B1: 2.78252
• Sterimol/B2: 4.86843
• Sterimol/B3: 5.46604
• Sterimol/B4: 10.4124
• Sterimol/L: 20.2141

Surface and Volume Properties

• Accessible surface: 807.875
• Positive charged surface: 539.612
• Negative charged surface: 264.962
• Volume: 498.75
• Hydrophobic surface: 582.99
• Hydrophilic surface: 224.885

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0