PUBCHEM-ZINC04760715

MMsINC code: MMs03167141

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=56.0208 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: 0.0682254
• Sterimol/B1: 2.26812
• Sterimol/B2: 5.23699
• Sterimol/B3: 6.12315
• Sterimol/B4: 8.10863
• Sterimol/L: 18.9581

Surface and Volume Properties

• Accessible surface: 720.081
• Positive charged surface: 435.294
• Negative charged surface: 284.787
• Volume: 381.25
• Hydrophobic surface: 470.643
• Hydrophilic surface: 249.438

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