ANALYTICONDISCOVERY-ZINC03840541

MMsINC code: MMs00027360

• Type: Neutral
• Formula: C₂₆H₃₇N₃O₃S
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)NCCOC)C)C(c2nc1NCc1ccccc1)C)C
• InChI: InChI=1/C26H37N3O3S/c1-16(24(31)27-12-13-32-4)19-10-11-26(3)14-20-22(17(2)21(26)23(19)30)29-25(33-20)28-15-18-8-6-5-7-9-18/h5-9,16-17,19,21,23,30H,10-15H2,1-4H3,(H,27,31)(H,28,29)/t16-,17-,19-,21+,23-,26-/m0/s1

Potential Energy
Epot(MMFF94)=110.21 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 471.666 g/mol
• logS: -4.95352
• SlogP: 4.47327
• Reactive groups: 0

Topological Properties

• Globularity: 0.0317326
• Sterimol/B1: 2.4505
• Sterimol/B2: 3.43298
• Sterimol/B3: 3.88556
• Sterimol/B4: 6.94682
• Sterimol/L: 25.6136

Surface and Volume Properties

• Accessible surface: 793.269
• Positive charged surface: 567.701
• Negative charged surface: 225.567
• Volume: 462.875
• Hydrophobic surface: 640.018
• Hydrophilic surface: 153.251

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 1