FDA-ZINC00601301

MMsINC code: MMs01725223

• Type: Neutral
• Formula: C₁₅H₁₄F₃N₃O₄S₂
• SMILES: S(=O)(=O)(N)c1cc2S(=O)(=O)NC(Nc2cc1C(F)(F)F)Cc1ccccc1
• InChI: InChI=1/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=13.9001 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.42 g/mol
• logS: -4.16142
• SlogP: 1.93687
• Reactive groups: 0

Topological Properties

• Globularity: 0.102588
• Sterimol/B1: 2.42144
• Sterimol/B2: 3.09705
• Sterimol/B3: 3.75348
• Sterimol/B4: 8.50059
• Sterimol/L: 14.8093

Surface and Volume Properties

• Accessible surface: 550.6
• Positive charged surface: 243.762
• Negative charged surface: 306.837
• Volume: 311
• Hydrophobic surface: 246.639
• Hydrophilic surface: 303.961

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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