ASINEX-ZINC00900668

MMsINC code: MMs00212500

• Type: Neutral
• Formula: C₂₅H₂₇F₂N₅O₃S
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2c3n(nc2)C(CC(N3)c2ccc(cc2)C)C(F)F)cc1
• InChI: InChI=1/C25H27F2N5O3S/c1-16-4-6-17(7-5-16)21-14-22(23(26)27)32-24(30-21)20(15-28-32)25(33)29-18-8-10-19(11-9-18)36(34,35)31-12-2-3-13-31/h4-11,15,21-23,30H,2-3,12-14H2,1H3,(H,29,33)/t21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=141.513 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 515.585 g/mol
• logS: -5.37912
• SlogP: 5.20232
• Reactive groups: 0

Topological Properties

• Globularity: 0.0474369
• Sterimol/B1: 2.10141
• Sterimol/B2: 4.1075
• Sterimol/B3: 4.66039
• Sterimol/B4: 11.5013
• Sterimol/L: 20.0239

Surface and Volume Properties

• Accessible surface: 791.273
• Positive charged surface: 475.367
• Negative charged surface: 315.906
• Volume: 455.375
• Hydrophobic surface: 610.65
• Hydrophilic surface: 180.623

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