PUBCHEM-ZINC04034720

MMsINC code: MMs03087868

• Type: Neutral
• Formula: C₂₂H₂₈N₄O₄S
• SMILES: S(=O)(=O)(NC(CC(C)C)C(=O)Nc1nccc(c1)C)c1cc2CCN(c2cc1)C(=O)C
• InChI: InChI=1/C22H28N4O4S/c1-14(2)11-19(22(28)24-21-12-15(3)7-9-23-21)25-31(29,30)18-5-6-20-17(13-18)8-10-26(20)16(4)27/h5-7,9,12-14,19,25H,8,10-11H2,1-4H3,(H,23,24,28)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=87.1014 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.556 g/mol
• logS: -4.59308
• SlogP: 2.63069
• Reactive groups: 0

Topological Properties

• Globularity: 0.120253
• Sterimol/B1: 2.55248
• Sterimol/B2: 3.93256
• Sterimol/B3: 6.23968
• Sterimol/B4: 7.68084
• Sterimol/L: 19.5663

Surface and Volume Properties

• Accessible surface: 708.667
• Positive charged surface: 459.286
• Negative charged surface: 249.381
• Volume: 413.375
• Hydrophobic surface: 529.457
• Hydrophilic surface: 179.21

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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