ENAMINE-ZINC05959573

MMsINC code: MMs01648821

• Type: Neutral
• Formula: C₂₀H₂₆N₄O₄S
• SMILES: S(=O)(=O)(N)c1ccc(NC(=O)C(N(CC(=O)Nc2c(cccc2C)C)C)C)cc1
• InChI: InChI=1/C20H26N4O4S/c1-13-6-5-7-14(2)19(13)23-18(25)12-24(4)15(3)20(26)22-16-8-10-17(11-9-16)29(21,27)28/h5-11,15H,12H2,1-4H3,(H,22,26)(H,23,25)(H2,21,27,28)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=129.696 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.518 g/mol
• logS: -4.35605
• SlogP: 1.84834
• Reactive groups: 0

Topological Properties

• Globularity: 0.0468663
• Sterimol/B1: 2.82913
• Sterimol/B2: 3.98423
• Sterimol/B3: 4.5498
• Sterimol/B4: 6.82081
• Sterimol/L: 18.6931

Surface and Volume Properties

• Accessible surface: 688.478
• Positive charged surface: 419.108
• Negative charged surface: 269.369
• Volume: 386.875
• Hydrophobic surface: 477.811
• Hydrophilic surface: 210.667

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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