IFLAB-ZINC04569644

MMsINC code: MMs02059895

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₄S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NC1CCCC1)c1cc(ccc1C)C
• InChI: InChI=1/C20H29N3O4S/c1-14-9-10-15(2)18(12-14)28(26,27)23-11-5-8-17(23)13-21-19(24)20(25)22-16-6-3-4-7-16/h9-10,12,16-17H,3-8,11,13H2,1-2H3,(H,21,24)(H,22,25)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=83.7601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.535 g/mol
• logS: -3.78627
• SlogP: 1.63154
• Reactive groups: 0

Topological Properties

• Globularity: 0.0749673
• Sterimol/B1: 2.50416
• Sterimol/B2: 3.68944
• Sterimol/B3: 4.66545
• Sterimol/B4: 9.9672
• Sterimol/L: 17.1607

Surface and Volume Properties

• Accessible surface: 665.132
• Positive charged surface: 442.054
• Negative charged surface: 223.078
• Volume: 383.375
• Hydrophobic surface: 534.044
• Hydrophilic surface: 131.088

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