CHEMBLOCK-ZINC04727811

MMsINC code: MMs00574811

• Type: Neutral
• Formula: C₁₉H₂₀N₂O₅S
• SMILES: S(=O)(=O)(N1CCCC1C(=O)Nc1ccccc1C(O)=O)c1ccc(cc1)C
• InChI: InChI=1/C19H20N2O5S/c1-13-8-10-14(11-9-13)27(25,26)21-12-4-7-17(21)18(22)20-16-6-3-2-5-15(16)19(23)24/h2-3,5-6,8-11,17H,4,7,12H2,1H3,(H,20,22)(H,23,24)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=86.076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.444 g/mol
• logS: -4.29057
• SlogP: 2.48502
• Reactive groups: 0

Topological Properties

• Globularity: 0.1171
• Sterimol/B1: 2.90611
• Sterimol/B2: 4.20432
• Sterimol/B3: 4.23091
• Sterimol/B4: 7.32544
• Sterimol/L: 17.1526

Surface and Volume Properties

• Accessible surface: 622.632
• Positive charged surface: 366.367
• Negative charged surface: 256.265
• Volume: 345.875
• Hydrophobic surface: 477.58
• Hydrophilic surface: 145.052

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