PUBCHEM-ZINC04216730

MMsINC code: MMs03102289

• Type: Neutral
• Formula: C₁₈H₂₂N₂O₅S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(Oc1ccccc1)CC
• InChI: InChI=1/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/t11-,12-,13+,16-/m1/s1

Potential Energy
Epot(MMFF94)=156.349 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.449 g/mol
• logS: -4.02394
• SlogP: 1.4757
• Reactive groups: 0

Topological Properties

• Globularity: 0.127531
• Sterimol/B1: 2.52114
• Sterimol/B2: 3.18806
• Sterimol/B3: 5.61991
• Sterimol/B4: 6.62914
• Sterimol/L: 16.3954

Surface and Volume Properties

• Accessible surface: 611.867
• Positive charged surface: 314.131
• Negative charged surface: 263.171
• Volume: 341.25
• Hydrophobic surface: 372.555
• Hydrophilic surface: 239.312

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