PUBCHEM-ZINC04760709

MMsINC code: MMs03167135

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₅S
• SMILES: S(CCC(NC(OCc1ccccc1)=O)C(=O)NC(CC(C)C)C(O)=O)C
• InChI: InChI=1/C19H28N2O5S/c1-13(2)11-16(18(23)24)20-17(22)15(9-10-27-3)21-19(25)26-12-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)/t15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=55.9067 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.508 g/mol
• logS: -4.52931
• SlogP: 2.9164
• Reactive groups: 0

Topological Properties

• Globularity: 0.0679708
• Sterimol/B1: 3.73135
• Sterimol/B2: 4.63749
• Sterimol/B3: 6.59662
• Sterimol/B4: 6.76167
• Sterimol/L: 18.9533

Surface and Volume Properties

• Accessible surface: 718.43
• Positive charged surface: 433.39
• Negative charged surface: 285.039
• Volume: 381.625
• Hydrophobic surface: 469.859
• Hydrophilic surface: 248.571

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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