CHEMDIV-ZINC02939761

MMsINC code: MMs00894983

• Type: Neutral
• Formula: C₂₂H₂₈N₄O₄S
• SMILES: S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1ccc(cc1)C(=O)N)c1ccc(cc1)C(C)C
• InChI: InChI=1/C22H28N4O4S/c1-16(2)17-5-9-20(10-6-17)31(29,30)26-13-11-25(12-14-26)15-21(27)24-19-7-3-18(4-8-19)22(23)28/h3-10,16H,11-15H2,1-2H3,(H2,23,28)(H,24,27)

Potential Energy
Epot(MMFF94)=118.142 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.556 g/mol
• logS: -5.09808
• SlogP: 1.8539
• Reactive groups: 0

Topological Properties

• Globularity: 0.0624849
• Sterimol/B1: 3.53933
• Sterimol/B2: 3.73522
• Sterimol/B3: 4.76068
• Sterimol/B4: 7.5661
• Sterimol/L: 21.1607

Surface and Volume Properties

• Accessible surface: 727.462
• Positive charged surface: 476.867
• Negative charged surface: 250.595
• Volume: 409
• Hydrophobic surface: 486.046
• Hydrophilic surface: 241.416

Pharmacophoric Properties

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