ANALYTICONDISCOVERY-ZINC04221795

MMsINC code: MMs00030170

• Type: Neutral
• Formula: C₂₅H₂₅F₃N₄O₆S
• SMILES: S(=O)(=O)(NC1C=C(CC(O)C1O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)c1cc(ccc1)C(F)(F)F
• InChI: InChI=1/C25H25F3N4O6S/c26-25(27,28)15-4-3-5-16(11-15)39(37,38)32-19-8-13(10-21(33)22(19)34)24(36)31-20(23(29)35)9-14-12-30-18-7-2-1-6-17(14)18/h1-8,11-12,19-22,30,32-34H,9-10H2,(H2,29,35)(H,31,36)/t19-,20-,21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=90.3251 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 566.557 g/mol
• logS: -4.9909
• SlogP: 1.40977
• Reactive groups: 0

Topological Properties

• Globularity: 0.311368
• Sterimol/B1: 3.89171
• Sterimol/B2: 4.15209
• Sterimol/B3: 7.89177
• Sterimol/B4: 9.04841
• Sterimol/L: 14.9323

Surface and Volume Properties

• Accessible surface: 779.828
• Positive charged surface: 390.562
• Negative charged surface: 385.372
• Volume: 466.75
• Hydrophobic surface: 370.491
• Hydrophilic surface: 409.337

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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