ASINEX-ZINC00900766

MMsINC code: MMs00212520

• Type: Neutral
• Formula: C₂₇H₃₁F₂N₅O₃S
• SMILES: S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=O)c2c3n(nc2)C(CC(N3)c2ccc(cc2)C)C(F)F)cc1
• InChI: InChI=1/C27H31F2N5O3S/c1-18-6-8-19(9-7-18)23-16-24(25(28)29)34-26(32-23)22(17-30-34)27(35)31-20-10-12-21(13-11-20)38(36,37)33-14-4-2-3-5-15-33/h6-13,17,23-25,32H,2-5,14-16H2,1H3,(H,31,35)/t23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=159.452 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 543.639 g/mol
• logS: -5.78266
• SlogP: 5.98252
• Reactive groups: 0

Topological Properties

• Globularity: 0.0328729
• Sterimol/B1: 2.04791
• Sterimol/B2: 4.14545
• Sterimol/B3: 4.22178
• Sterimol/B4: 11.5663
• Sterimol/L: 20.7769

Surface and Volume Properties

• Accessible surface: 820.066
• Positive charged surface: 497.548
• Negative charged surface: 322.517
• Volume: 485.25
• Hydrophobic surface: 650.695
• Hydrophilic surface: 169.371

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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