IFLAB-ZINC04518994

MMsINC code: MMs02058206

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₅S
• SMILES: S(=O)(=O)(C(CNC(=O)C(=O)NC1CCCC1)c1occc1)c1ccc(cc1)C
• InChI: InChI=1/C20H24N2O5S/c1-14-8-10-16(11-9-14)28(25,26)18(17-7-4-12-27-17)13-21-19(23)20(24)22-15-5-2-3-6-15/h4,7-12,15,18H,2-3,5-6,13H2,1H3,(H,21,23)(H,22,24)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=73.9543 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.487 g/mol
• logS: -4.82002
• SlogP: 2.37352
• Reactive groups: 0

Topological Properties

• Globularity: 0.0415016
• Sterimol/B1: 2.31856
• Sterimol/B2: 3.47603
• Sterimol/B3: 4.03293
• Sterimol/B4: 7.9581
• Sterimol/L: 19.6531

Surface and Volume Properties

• Accessible surface: 674.432
• Positive charged surface: 410.064
• Negative charged surface: 264.368
• Volume: 368.875
• Hydrophobic surface: 540.327
• Hydrophilic surface: 134.105

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