ANALYTICONDISCOVERY-ZINC03840526

MMsINC code: MMs00027341

• Type: Neutral
• Formula: C₂₆H₃₅N₃O₃S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N3CCOCC3)C)C(c2nc1Nc1ccccc1)C)C
• InChI: InChI=1/C26H35N3O3S/c1-16(24(31)29-11-13-32-14-12-29)19-9-10-26(3)15-20-22(17(2)21(26)23(19)30)28-25(33-20)27-18-7-5-4-6-8-18/h4-8,16-17,19,21,23,30H,9-15H2,1-3H3,(H,27,28)/t16-,17-,19+,21+,23-,26-/m0/s1

Potential Energy
Epot(MMFF94)=160.951 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.65 g/mol
• logS: -5.05233
• SlogP: 4.43457
• Reactive groups: 0

Topological Properties

• Globularity: 0.120468
• Sterimol/B1: 1.969
• Sterimol/B2: 2.74597
• Sterimol/B3: 6.84928
• Sterimol/B4: 7.60309
• Sterimol/L: 19.3329

Surface and Volume Properties

• Accessible surface: 711.046
• Positive charged surface: 500.812
• Negative charged surface: 210.234
• Volume: 450
• Hydrophobic surface: 571.261
• Hydrophilic surface: 139.785

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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