PUBCHEM-ZINC06603754

MMsINC code: MMs03817216

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₄S
• SMILES: s1cccc1C1NC(C2C1C(=O)N(Cc1ccccc1)C2=O)(C(CC)C)C(O)=O
• InChI: InChI=1/C22H24N2O4S/c1-3-13(2)22(21(27)28)17-16(18(23-22)15-10-7-11-29-15)19(25)24(20(17)26)12-14-8-5-4-6-9-14/h4-11,13,16-18,23H,3,12H2,1-2H3,(H,27,28)/t13-,16-,17+,18-,22+/m0/s1

Potential Energy
Epot(MMFF94)=108.183 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.51 g/mol
• logS: -4.20629
• SlogP: 3.4252
• Reactive groups: 0

Topological Properties

• Globularity: 0.288597
• Sterimol/B1: 2.96494
• Sterimol/B2: 3.27829
• Sterimol/B3: 6.25248
• Sterimol/B4: 7.8938
• Sterimol/L: 14.3472

Surface and Volume Properties

• Accessible surface: 600.095
• Positive charged surface: 367.836
• Negative charged surface: 232.259
• Volume: 379.375
• Hydrophobic surface: 436.957
• Hydrophilic surface: 163.138

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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