ASINEX-ZINC04507399

MMsINC code: MMs00345368

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=94.3353 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: 0.0651499
• Sterimol/B1: 2.52153
• Sterimol/B2: 5.19103
• Sterimol/B3: 5.24507
• Sterimol/B4: 6.14914
• Sterimol/L: 17.4289

Surface and Volume Properties

• Accessible surface: 595.792
• Positive charged surface: 332.357
• Negative charged surface: 263.435
• Volume: 354.75
• Hydrophobic surface: 415.907
• Hydrophilic surface: 179.885

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