IFLAB-ZINC04569659

MMsINC code: MMs02059902

• Type: Neutral
• Formula: C₂₀H₃₁N₃O₄S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCCC(C)C)c1cc(ccc1C)C
• InChI: InChI=1/C20H31N3O4S/c1-14(2)9-10-21-19(24)20(25)22-13-17-6-5-11-23(17)28(26,27)18-12-15(3)7-8-16(18)4/h7-8,12,14,17H,5-6,9-11,13H2,1-4H3,(H,21,24)(H,22,25)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=93.5435 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.551 g/mol
• logS: -4.38977
• SlogP: 1.73504
• Reactive groups: 0

Topological Properties

• Globularity: 0.0591075
• Sterimol/B1: 2.51479
• Sterimol/B2: 2.56708
• Sterimol/B3: 5.73095
• Sterimol/B4: 9.12282
• Sterimol/L: 17.6896

Surface and Volume Properties

• Accessible surface: 669.226
• Positive charged surface: 460.734
• Negative charged surface: 208.492
• Volume: 391.5
• Hydrophobic surface: 522.061
• Hydrophilic surface: 147.165

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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