IBS-ZINC05489309

MMsINC code: MMs01953501

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₄S
• SMILES: S=C1NC(=O)/C(=C\Nc2ccccc2C(O)=O)/C(=O)N1CCC=1CCCCC=1
• InChI: InChI=1/C20H21N3O4S/c24-17-15(12-21-16-9-5-4-8-14(16)19(26)27)18(25)23(20(28)22-17)11-10-13-6-2-1-3-7-13/h4-6,8-9,12,21H,1-3,7,10-11H2,(H,26,27)(H,22,24,28)/b15-12+

Potential Energy
Epot(MMFF94)=59.2302 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.471 g/mol
• logS: -5.48479
• SlogP: 2.8144
• Reactive groups: 0

Topological Properties

• Globularity: 0.0205047
• Sterimol/B1: 2.92852
• Sterimol/B2: 3.0047
• Sterimol/B3: 3.16254
• Sterimol/B4: 8.17586
• Sterimol/L: 19.0887

Surface and Volume Properties

• Accessible surface: 642.235
• Positive charged surface: 383.881
• Negative charged surface: 258.354
• Volume: 361.75
• Hydrophobic surface: 400.307
• Hydrophilic surface: 241.928

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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