PUBCHEM-ZINC06486919

MMsINC code: MMs03761737

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₄S
• SMILES: SC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C21H24N2O4S/c1-14(21(26)27)22-19(24)17(12-15-8-4-2-5-9-15)23-20(25)18(28)13-16-10-6-3-7-11-16/h2-11,14,17-18,28H,12-13H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t14-,17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=94.8496 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.499 g/mol
• logS: -4.90593
• SlogP: 1.84424
• Reactive groups: 1

Topological Properties

• Globularity: 0.0520727
• Sterimol/B1: 2.34437
• Sterimol/B2: 2.61347
• Sterimol/B3: 4.26682
• Sterimol/B4: 10.3763
• Sterimol/L: 18.7368

Surface and Volume Properties

• Accessible surface: 684.603
• Positive charged surface: 386.904
• Negative charged surface: 297.698
• Volume: 380.625
• Hydrophobic surface: 486.67
• Hydrophilic surface: 197.933

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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