ASINEX-ZINC00864245

MMsINC code: MMs00198672

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₄S
• SMILES: S(=O)(=O)(N)c1ccc(NC(=O)C2CC=CCC2C(=O)N2CCCCC2)cc1
• InChI: InChI=1/C19H25N3O4S/c20-27(25,26)15-10-8-14(9-11-15)21-18(23)16-6-2-3-7-17(16)19(24)22-12-4-1-5-13-22/h2-3,8-11,16-17H,1,4-7,12-13H2,(H,21,23)(H2,20,25,26)/t16-,17-/m1/s1

Potential Energy
Epot(MMFF94)=42.1874 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.492 g/mol
• logS: -2.56577
• SlogP: 1.8674
• Reactive groups: 0

Topological Properties

• Globularity: 0.0890664
• Sterimol/B1: 2.78234
• Sterimol/B2: 4.89755
• Sterimol/B3: 4.99019
• Sterimol/B4: 7.43026
• Sterimol/L: 15.5797

Surface and Volume Properties

• Accessible surface: 632.163
• Positive charged surface: 409.848
• Negative charged surface: 222.315
• Volume: 353.625
• Hydrophobic surface: 435.25
• Hydrophilic surface: 196.913

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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