NIH-ZINC04388825

MMsINC code: MMs02535152

• Type: Neutral
• Formula: C₂₄H₃₆FN₃O₅S
• SMILES: S(=O)(=O)(NCC(=O)N(CC1OCCC1)C(C(C)C)C(=O)NC1CCCCC1)c1ccc(F)cc1
• InChI: InChI=1/C24H36FN3O5S/c1-17(2)23(24(30)27-19-7-4-3-5-8-19)28(16-20-9-6-14-33-20)22(29)15-26-34(31,32)21-12-10-18(25)11-13-21/h10-13,17,19-20,23,26H,3-9,14-16H2,1-2H3,(H,27,30)/t20-,23+/m0/s1

Potential Energy
Epot(MMFF94)=85.4717 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.632 g/mol
• logS: -4.6539
• SlogP: 2.5851
• Reactive groups: 0

Topological Properties

• Globularity: 0.140548
• Sterimol/B1: 2.3009
• Sterimol/B2: 4.26541
• Sterimol/B3: 5.16339
• Sterimol/B4: 9.31714
• Sterimol/L: 17.302

Surface and Volume Properties

• Accessible surface: 743.001
• Positive charged surface: 483.145
• Negative charged surface: 259.856
• Volume: 461.75
• Hydrophobic surface: 582.171
• Hydrophilic surface: 160.83

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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