ENAMINE-ZINC03227780

MMsINC code: MMs01317276

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₅S₂
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc(C(=O)NCc2ccc(S(=O)(=O)N)cc2)c(cc1)C
• InChI: InChI=1/C20H25N3O5S2/c1-15-5-8-18(30(27,28)23-11-3-2-4-12-23)13-19(15)20(24)22-14-16-6-9-17(10-7-16)29(21,25)26/h5-10,13H,2-4,11-12,14H2,1H3,(H,22,24)(H2,21,25,26)

Potential Energy
Epot(MMFF94)=32.7706 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 451.568 g/mol
• logS: -4.66715
• SlogP: 2.01342
• Reactive groups: 0

Topological Properties

• Globularity: 0.0675939
• Sterimol/B1: 2.1461
• Sterimol/B2: 3.04439
• Sterimol/B3: 4.83309
• Sterimol/B4: 11.3085
• Sterimol/L: 17.3702

Surface and Volume Properties

• Accessible surface: 708.018
• Positive charged surface: 422.426
• Negative charged surface: 285.591
• Volume: 391
• Hydrophobic surface: 488.184
• Hydrophilic surface: 219.834

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