ANALYTICONDISCOVERY-ZINC05433667

MMsINC code: MMs00037475

• Type: Neutral
• Formula: C₂₅H₂₇FN₄O₆S
• SMILES: S(=O)(=O)(CC(=O)N1CC(N(CC1)C(=O)c1cc(F)ccc1)C(=O)NC1CCCNC1=O)c1ccccc1
• InChI: InChI=1/C25H27FN4O6S/c26-18-7-4-6-17(14-18)25(34)30-13-12-29(22(31)16-37(35,36)19-8-2-1-3-9-19)15-21(30)24(33)28-20-10-5-11-27-23(20)32/h1-4,6-9,14,20-21H,5,10-13,15-16H2,(H,27,32)(H,28,33)/t20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=227.439 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.577 g/mol
• logS: -4.76797
• SlogP: 0.3474
• Reactive groups: 0

Topological Properties

• Globularity: 0.052554
• Sterimol/B1: 3.54522
• Sterimol/B2: 4.3304
• Sterimol/B3: 5.00746
• Sterimol/B4: 9.25982
• Sterimol/L: 20.7167

Surface and Volume Properties

• Accessible surface: 797.641
• Positive charged surface: 476.409
• Negative charged surface: 321.232
• Volume: 455.625
• Hydrophobic surface: 612.052
• Hydrophilic surface: 185.589

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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