ANALYTICONDISCOVERY-ZINC04221922

MMsINC code: MMs00030315

• Type: Neutral
• Formula: C₂₆H₃₈F₃N₅O₅S
• SMILES: S(=O)(=O)(NC1CC(N(CC1)C(=O)C(NC)C)C(=O)NC(CC1CCCCC1)C(=O)N)c1cc(ccc1)C(F)(F)F
• InChI: InChI=1/C26H38F3N5O5S/c1-16(31-2)25(37)34-12-11-19(33-40(38,39)20-10-6-9-18(14-20)26(27,28)29)15-22(34)24(36)32-21(23(30)35)13-17-7-4-3-5-8-17/h6,9-10,14,16-17,19,21-22,31,33H,3-5,7-8,11-13,15H2,1-2H3,(H2,30,35)(H,32,36)/t16-,19-,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=136.3 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 589.68 g/mol
• logS: -6.44669
• SlogP: 2.2032
• Reactive groups: 0

Topological Properties

• Globularity: 0.102721
• Sterimol/B1: 2.72804
• Sterimol/B2: 2.92554
• Sterimol/B3: 6.7521
• Sterimol/B4: 10.7325
• Sterimol/L: 19.1246

Surface and Volume Properties

• Accessible surface: 830.507
• Positive charged surface: 502.788
• Negative charged surface: 327.719
• Volume: 515.375
• Hydrophobic surface: 515.082
• Hydrophilic surface: 315.425

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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