IBS-ZINC00703000

MMsINC code: MMs01757032

• Type: Neutral
• Formula: C₂₄H₂₄N₂O₅S
• SMILES: s1cccc1C1N(CCCN2CCOCC2)C(=O)C(O)=C1C(=O)c1oc2c(c1)cccc2
• InChI: InChI=1/C24H24N2O5S/c27-22(18-15-16-5-1-2-6-17(16)31-18)20-21(19-7-3-14-32-19)26(24(29)23(20)28)9-4-8-25-10-12-30-13-11-25/h1-3,5-7,14-15,21,28H,4,8-13H2/t21-/m1/s1

Potential Energy
Epot(MMFF94)=82.4577 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 452.531 g/mol
• logS: -5.65866
• SlogP: 3.8904
• Reactive groups: 1

Topological Properties

• Globularity: 0.143705
• Sterimol/B1: 2.88868
• Sterimol/B2: 5.12982
• Sterimol/B3: 5.97437
• Sterimol/B4: 10.7689
• Sterimol/L: 17.6665

Surface and Volume Properties

• Accessible surface: 739.462
• Positive charged surface: 463.023
• Negative charged surface: 270.745
• Volume: 415.625
• Hydrophobic surface: 613.408
• Hydrophilic surface: 126.054

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 0