PUBCHEM-ZINC02884667

MMsINC code: MMs02953676

• Type: Neutral
• Formula: C₂₂H₂₈N₂O₄S
• SMILES: S(=O)(=O)(NC1CCCCC1)c1cc(C)c(OCC(=O)NCc2ccccc2)cc1
• InChI: InChI=1/C22H28N2O4S/c1-17-14-20(29(26,27)24-19-10-6-3-7-11-19)12-13-21(17)28-16-22(25)23-15-18-8-4-2-5-9-18/h2,4-5,8-9,12-14,19,24H,3,6-7,10-11,15-16H2,1H3,(H,23,25)

Potential Energy
Epot(MMFF94)=46.8728 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.542 g/mol
• logS: -4.84532
• SlogP: 3.56762
• Reactive groups: 0

Topological Properties

• Globularity: 0.0565549
• Sterimol/B1: 2.30859
• Sterimol/B2: 2.9671
• Sterimol/B3: 5.63561
• Sterimol/B4: 9.85501
• Sterimol/L: 18.9358

Surface and Volume Properties

• Accessible surface: 725.57
• Positive charged surface: 463.347
• Negative charged surface: 262.223
• Volume: 398
• Hydrophobic surface: 591.628
• Hydrophilic surface: 133.942

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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