PUBCHEM-ZINC03820336

MMsINC code: MMs03077223

• Type: Neutral
• Formula: C₁₉H₂₆N₂O₄S
• SMILES: SC(Cc1ccccc1)C(=O)NC1CCCC(N(CC(O)=O)C1=O)(C)C
• InChI: InChI=1/C19H26N2O4S/c1-19(2)10-6-9-14(18(25)21(19)12-16(22)23)20-17(24)15(26)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,26H,6,9-12H2,1-2H3,(H,20,24)(H,22,23)/t14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=155.444 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.493 g/mol
• logS: -4.05193
• SlogP: 1.88797
• Reactive groups: 1

Topological Properties

• Globularity: 0.0732474
• Sterimol/B1: 2.49623
• Sterimol/B2: 3.943
• Sterimol/B3: 4.76595
• Sterimol/B4: 6.88857
• Sterimol/L: 17.4125

Surface and Volume Properties

• Accessible surface: 616.038
• Positive charged surface: 368.202
• Negative charged surface: 247.836
• Volume: 355.625
• Hydrophobic surface: 408.813
• Hydrophilic surface: 207.225

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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