IFLAB-ZINC04569707

MMsINC code: MMs02059939

• Type: Neutral
• Formula: C₁₉H₂₉N₃O₄S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCC(C)C)c1cc(ccc1C)C
• InChI: InChI=1/C19H29N3O4S/c1-13(2)11-20-18(23)19(24)21-12-16-6-5-9-22(16)27(25,26)17-10-14(3)7-8-15(17)4/h7-8,10,13,16H,5-6,9,11-12H2,1-4H3,(H,20,23)(H,21,24)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=78.4657 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.524 g/mol
• logS: -3.5611
• SlogP: 1.34494
• Reactive groups: 0

Topological Properties

• Globularity: 0.065118
• Sterimol/B1: 2.50659
• Sterimol/B2: 3.52292
• Sterimol/B3: 4.81829
• Sterimol/B4: 9.99064
• Sterimol/L: 17.393

Surface and Volume Properties

• Accessible surface: 660.214
• Positive charged surface: 436.223
• Negative charged surface: 223.991
• Volume: 374.5
• Hydrophobic surface: 483.366
• Hydrophilic surface: 176.848

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