IFLAB-ZINC04569072

MMsINC code: MMs02059604

• Type: Neutral
• Formula: C₁₈H₂₁N₃O₅S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCc1occc1)c1ccccc1
• InChI: InChI=1/C18H21N3O5S/c22-17(18(23)20-13-15-7-5-11-26-15)19-12-14-6-4-10-21(14)27(24,25)16-8-2-1-3-9-16/h1-3,5,7-9,11,14H,4,6,10,12-13H2,(H,19,22)(H,20,23)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=57.2564 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.448 g/mol
• logS: -3.71543
• SlogP: 1.1317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0543525
• Sterimol/B1: 2.41764
• Sterimol/B2: 2.80143
• Sterimol/B3: 5.03509
• Sterimol/B4: 9.33607
• Sterimol/L: 17.0947

Surface and Volume Properties

• Accessible surface: 646.99
• Positive charged surface: 369.458
• Negative charged surface: 277.532
• Volume: 348.75
• Hydrophobic surface: 476.858
• Hydrophilic surface: 170.132

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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