ANALYTICONDISCOVERY-ZINC04200865

MMsINC code: MMs00029606

• Type: Neutral
• Formula: C₂₆H₂₈F₂N₆O₄S
• SMILES: S(CC(=O)N1CC(NC(=O)Nc2ccc(F)cc2F)CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C
• InChI: InChI=1/C26H28F2N6O4S/c1-39-13-23(35)34-12-16(31-26(38)33-20-7-6-15(27)9-18(20)28)10-22(34)25(37)32-21(24(29)36)8-14-11-30-19-5-3-2-4-17(14)19/h2-7,9,11,16,21-22,30H,8,10,12-13H2,1H3,(H2,29,36)(H,32,37)(H2,31,33,38)/t16-,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=115.326 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 558.61 g/mol
• logS: -5.99762
• SlogP: 2.11287
• Reactive groups: 0

Topological Properties

• Globularity: 0.0767175
• Sterimol/B1: 2.54762
• Sterimol/B2: 3.32002
• Sterimol/B3: 5.68281
• Sterimol/B4: 13.8907
• Sterimol/L: 19.2468

Surface and Volume Properties

• Accessible surface: 855.069
• Positive charged surface: 497.466
• Negative charged surface: 354.132
• Volume: 490.625
• Hydrophobic surface: 590.608
• Hydrophilic surface: 264.461

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0