PUBCHEM-ZINC06919631

MMsINC code: MMs03902700

• Type: Neutral
• Formula: C₁₄H₁₈N₂O₅S
• SMILES: SCC(NC(=O)C(N1C(=O)C2C(CC=CC2)C1=O)C)C(O)=O
• InChI: InChI=1/C14H18N2O5S/c1-7(11(17)15-10(6-22)14(20)21)16-12(18)8-4-2-3-5-9(8)13(16)19/h2-3,7-10,22H,4-6H2,1H3,(H,15,17)(H,20,21)/t7-,8-,9+,10-/m1/s1

Potential Energy
Epot(MMFF94)=50.2618 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 326.373 g/mol
• logS: -1.60881
• SlogP: -0.1747
• Reactive groups: 1

Topological Properties

• Globularity: 0.140965
• Sterimol/B1: 2.22568
• Sterimol/B2: 4.12046
• Sterimol/B3: 4.33372
• Sterimol/B4: 7.60952
• Sterimol/L: 14.2254

Surface and Volume Properties

• Accessible surface: 520.825
• Positive charged surface: 327.74
• Negative charged surface: 193.086
• Volume: 283.375
• Hydrophobic surface: 281.282
• Hydrophilic surface: 239.543

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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