PUBCHEM-ZINC03772453

MMsINC code: MMs03075597

• Type: Neutral
• Formula: C₃₀H₂₆FN₃O₂S
• SMILES: s1c2c(CCCC2)c(C(=O)NCc2occc2)c1\N=C\c1c2c(n(c1)Cc1ccccc1F)cccc2
• InChI: InChI=1/C30H26FN3O2S/c31-25-12-4-1-8-20(25)18-34-19-21(23-10-2-5-13-26(23)34)16-33-30-28(24-11-3-6-14-27(24)37-30)29(35)32-17-22-9-7-15-36-22/h1-2,4-5,7-10,12-13,15-16,19H,3,6,11,14,17-18H2,(H,32,35)/b33-16+

Potential Energy
Epot(MMFF94)=83.9931 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 511.621 g/mol
• logS: -8.27583
• SlogP: 7.57534
• Reactive groups: 0

Topological Properties

• Globularity: 0.107083
• Sterimol/B1: 3.54509
• Sterimol/B2: 5.84049
• Sterimol/B3: 6.32402
• Sterimol/B4: 7.03402
• Sterimol/L: 18.5271

Surface and Volume Properties

• Accessible surface: 807.066
• Positive charged surface: 450.85
• Negative charged surface: 351.385
• Volume: 485
• Hydrophobic surface: 709.188
• Hydrophilic surface: 97.878

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0