ANALYTICONDISCOVERY-ZINC04200870

MMsINC code: MMs00029611

• Type: Neutral
• Formula: C₂₆H₃₆N₆O₄S
• SMILES: S(CC(=O)N1CC(NC(=O)NC2CCCCC2)CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C
• InChI: InChI=1/C26H36N6O4S/c1-37-15-23(33)32-14-18(30-26(36)29-17-7-3-2-4-8-17)12-22(32)25(35)31-21(24(27)34)11-16-13-28-20-10-6-5-9-19(16)20/h5-6,9-10,13,17-18,21-22,28H,2-4,7-8,11-12,14-15H2,1H3,(H2,27,34)(H,31,35)(H2,29,30,36)/t18-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=82.3927 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: 0.0744745
• Sterimol/B1: 2.50988
• Sterimol/B2: 3.50041
• Sterimol/B3: 5.61269
• Sterimol/B4: 14.4553
• Sterimol/L: 19.4723

Surface and Volume Properties

• Accessible surface: 866.913
• Positive charged surface: 586.074
• Negative charged surface: 277.367
• Volume: 501
• Hydrophobic surface: 601.624
• Hydrophilic surface: 265.289

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