PUBCHEM-ZINC01147051

MMsINC code: MMs02779096

• Type: Neutral
• Formula: C₂₂H₂₈N₂O₄S
• SMILES: S(=O)(=O)(NC(C)c1ccccc1)c1ccc(OCC(=O)NC2CCCCC2)cc1
• InChI: InChI=1/C22H28N2O4S/c1-17(18-8-4-2-5-9-18)24-29(26,27)21-14-12-20(13-15-21)28-16-22(25)23-19-10-6-3-7-11-19/h2,4-5,8-9,12-15,17,19,24H,3,6-7,10-11,16H2,1H3,(H,23,25)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=52.1535 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.542 g/mol
• logS: -5.01206
• SlogP: 3.6493
• Reactive groups: 0

Topological Properties

• Globularity: 0.0405501
• Sterimol/B1: 3.10894
• Sterimol/B2: 4.14415
• Sterimol/B3: 4.72412
• Sterimol/B4: 6.1981
• Sterimol/L: 21.9159

Surface and Volume Properties

• Accessible surface: 717.849
• Positive charged surface: 438.724
• Negative charged surface: 279.125
• Volume: 396
• Hydrophobic surface: 572.919
• Hydrophilic surface: 144.93

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