PUBCHEM-ZINC02948796

MMsINC code: MMs02964903

• Type: Neutral
• Formula: C₁₉H₂₀N₂O₅S
• SMILES: S(CCC(NC(=O)/C(/NC(=O)c1occc1)=C\c1ccccc1)C(O)=O)C
• InChI: InChI=1/C19H20N2O5S/c1-27-11-9-14(19(24)25)20-17(22)15(12-13-6-3-2-4-7-13)21-18(23)16-8-5-10-26-16/h2-8,10,12,14H,9,11H2,1H3,(H,20,22)(H,21,23)(H,24,25)/b15-12-/t14-/m1/s1

Potential Energy
Epot(MMFF94)=109.799 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.444 g/mol
• logS: -4.98391
• SlogP: 2.373
• Reactive groups: 0

Topological Properties

• Globularity: 0.125721
• Sterimol/B1: 2.28341
• Sterimol/B2: 5.35121
• Sterimol/B3: 6.59172
• Sterimol/B4: 6.87392
• Sterimol/L: 16.1776

Surface and Volume Properties

• Accessible surface: 675.272
• Positive charged surface: 354.159
• Negative charged surface: 321.113
• Volume: 356.5
• Hydrophobic surface: 484.46
• Hydrophilic surface: 190.812

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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