IBS-ZINC04889429

MMsINC code: MMs01905545

• Type: Neutral
• Formula: C₂₂H₂₃NO₄S
• SMILES: s1cccc1C(=O)C1C(N(CC2OCCC2)C(=O)C1=O)c1ccc(cc1)CC
• InChI: InChI=1/C22H23NO4S/c1-2-14-7-9-15(10-8-14)19-18(20(24)17-6-4-12-28-17)21(25)22(26)23(19)13-16-5-3-11-27-16/h4,6-10,12,16,18-19H,2-3,5,11,13H2,1H3/t16-,18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=68.4816 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 397.495 g/mol
• logS: -5.25177
• SlogP: 3.53647
• Reactive groups: 0

Topological Properties

• Globularity: 0.178839
• Sterimol/B1: 2.48414
• Sterimol/B2: 3.81701
• Sterimol/B3: 5.28918
• Sterimol/B4: 11.7359
• Sterimol/L: 14.5354

Surface and Volume Properties

• Accessible surface: 662.262
• Positive charged surface: 391.099
• Negative charged surface: 271.162
• Volume: 374.875
• Hydrophobic surface: 543.103
• Hydrophilic surface: 119.159

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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