ANALYTICONDISCOVERY-ZINC04221840

MMsINC code: MMs00030230

• Type: Neutral
• Formula: C₂₁H₂₄F₃N₃O₇S₂
• SMILES: s1cccc1CC(NC(=O)C1(O)CC(NS(=O)(=O)c2cc(ccc2)C(F)(F)F)C(O)C(O)C1)C(=O)N
• InChI: InChI=1/C21H24F3N3O7S2/c22-21(23,24)11-3-1-5-13(7-11)36(33,34)27-15-9-20(32,10-16(28)17(15)29)19(31)26-14(18(25)30)8-12-4-2-6-35-12/h1-7,14-17,27-29,32H,8-10H2,(H2,25,30)(H,26,31)/t14-,15-,16+,17+,20-/m0/s1

Potential Energy
Epot(MMFF94)=117.99 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 551.563 g/mol
• logS: -4.31134
• SlogP: 0.18477
• Reactive groups: 0

Topological Properties

• Globularity: 0.0599502
• Sterimol/B1: 2.3782
• Sterimol/B2: 5.15058
• Sterimol/B3: 5.77041
• Sterimol/B4: 6.00769
• Sterimol/L: 18.4745

Surface and Volume Properties

• Accessible surface: 725.622
• Positive charged surface: 345.729
• Negative charged surface: 379.893
• Volume: 434.625
• Hydrophobic surface: 351.231
• Hydrophilic surface: 374.391

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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