PUBCHEM-ZINC03925925

MMsINC code: MMs03084723

• Type: Neutral
• Formula: C₃₁H₃₂F₃N₃O₅S
• SMILES: S(=O)(=O)(NC(=O)c1cc(OC)c(cc1)Cc1c2cc(ccc2n(c1)C)C(=O)NCC(CC(F)(F)F)C)c1ccccc1C
• InChI: InChI=1/C31H32F3N3O5S/c1-19(16-31(32,33)34)17-35-29(38)22-11-12-26-25(14-22)24(18-37(26)3)13-21-9-10-23(15-27(21)42-4)30(39)36-43(40,41)28-8-6-5-7-20(28)2/h5-12,14-15,18-19H,13,16-17H2,1-4H3,(H,35,38)(H,36,39)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=102.186 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 615.673 g/mol
• logS: -7.61008
• SlogP: 6.30219
• Reactive groups: 0

Topological Properties

• Globularity: 0.0470184
• Sterimol/B1: 3.05323
• Sterimol/B2: 3.18894
• Sterimol/B3: 5.94442
• Sterimol/B4: 11.6215
• Sterimol/L: 23.2589

Surface and Volume Properties

• Accessible surface: 921.485
• Positive charged surface: 520.959
• Negative charged surface: 395.797
• Volume: 549.25
• Hydrophobic surface: 669.313
• Hydrophilic surface: 252.172

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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