IFLAB-ZINC04519009

MMsINC code: MMs02058220

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₅S
• SMILES: S(=O)(=O)(C(CNC(=O)C(=O)NC1CCCCC1)c1occc1)c1ccc(cc1)C
• InChI: InChI=1/C21H26N2O5S/c1-15-9-11-17(12-10-15)29(26,27)19(18-8-5-13-28-18)14-22-20(24)21(25)23-16-6-3-2-4-7-16/h5,8-13,16,19H,2-4,6-7,14H2,1H3,(H,22,24)(H,23,25)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=69.5612 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.514 g/mol
• logS: -5.33524
• SlogP: 2.76362
• Reactive groups: 0

Topological Properties

• Globularity: 0.0356657
• Sterimol/B1: 2.34035
• Sterimol/B2: 3.28168
• Sterimol/B3: 4.25224
• Sterimol/B4: 8.12106
• Sterimol/L: 20.1089

Surface and Volume Properties

• Accessible surface: 697.843
• Positive charged surface: 434.245
• Negative charged surface: 263.599
• Volume: 387.75
• Hydrophobic surface: 563.071
• Hydrophilic surface: 134.772

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