IBS-ZINC02271678

MMsINC code: MMs01820364

• Type: Neutral
• Formula: C₁₉H₂₀N₂O₅S
• SMILES: S(CCC(NC(=O)/C(/NC(=O)c1ccccc1)=C\c1occc1)C(O)=O)C
• InChI: InChI=1/C19H20N2O5S/c1-27-11-9-15(19(24)25)20-18(23)16(12-14-8-5-10-26-14)21-17(22)13-6-3-2-4-7-13/h2-8,10,12,15H,9,11H2,1H3,(H,20,23)(H,21,22)(H,24,25)/b16-12-/t15-/m1/s1

Potential Energy
Epot(MMFF94)=95.8913 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: 0.132093
• Sterimol/B1: 2.29996
• Sterimol/B2: 5.71023
• Sterimol/B3: 6.72152
• Sterimol/B4: 6.74042
• Sterimol/L: 17.378

Surface and Volume Properties

• Accessible surface: 670.572
• Positive charged surface: 359.715
• Negative charged surface: 310.857
• Volume: 355.75
• Hydrophobic surface: 491.108
• Hydrophilic surface: 179.464

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