SIAL-ZINC05399178

MMsINC code: MMs03931801

• Type: Neutral
• Formula: C₂₉H₂₁FN₄O₃S
• SMILES: s1c(C(=O)CC(=O)C(=O)Nc2ccc(F)cc2)c(nc1-n1nc(cc1-c1ccccc1)-c1ccccc1)C
• InChI: InChI=1/C29H21FN4O3S/c1-18-27(25(35)17-26(36)28(37)32-22-14-12-21(30)13-15-22)38-29(31-18)34-24(20-10-6-3-7-11-20)16-23(33-34)19-8-4-2-5-9-19/h2-16H,17H2,1H3,(H,32,37)

Potential Energy
Epot(MMFF94)=162.375 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 524.576 g/mol
• logS: -9.07642
• SlogP: 5.89092
• Reactive groups: 0

Topological Properties

• Globularity: 0.00851083
• Sterimol/B1: 2.54216
• Sterimol/B2: 3.22489
• Sterimol/B3: 3.35643
• Sterimol/B4: 11.9241
• Sterimol/L: 22.0773

Surface and Volume Properties

• Accessible surface: 814.505
• Positive charged surface: 414.87
• Negative charged surface: 399.635
• Volume: 470.5
• Hydrophobic surface: 682.995
• Hydrophilic surface: 131.51

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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