ENAMINE-ZINC03405581

MMsINC code: MMs01422533

• Type: Neutral
• Formula: C₁₉H₂₂FN₃O₅S₂
• SMILES: S(=O)(=O)(N1CCCC1C(=O)NCCc1ccc(S(=O)(=O)N)cc1)c1ccccc1F
• InChI: InChI=1/C19H22FN3O5S2/c20-16-4-1-2-6-18(16)30(27,28)23-13-3-5-17(23)19(24)22-12-11-14-7-9-15(10-8-14)29(21,25)26/h1-2,4,6-10,17H,3,5,11-13H2,(H,22,24)(H2,21,25,26)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=43.4437 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 455.531 g/mol
• logS: -4.37435
• SlogP: 0.98507
• Reactive groups: 0

Topological Properties

• Globularity: 0.0406803
• Sterimol/B1: 2.80455
• Sterimol/B2: 3.06055
• Sterimol/B3: 5.26642
• Sterimol/B4: 8.08486
• Sterimol/L: 20.9819

Surface and Volume Properties

• Accessible surface: 690.285
• Positive charged surface: 387.099
• Negative charged surface: 303.186
• Volume: 382.75
• Hydrophobic surface: 483.483
• Hydrophilic surface: 206.802

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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