PUBCHEM-ZINC06458427

MMsINC code: MMs03744928

• Type: Neutral
• Formula: C₂₄H₂₉N₃O₆S
• SMILES: s1cccc1C\1N(CCN2CCOCC2)C(=O)C(=O)/C/1=C(/O)\c1c(C)c([nH]c1C)C(OCC)=O
• InChI: InChI=1/C24H29N3O6S/c1-4-33-24(31)19-14(2)17(15(3)25-19)21(28)18-20(16-6-5-13-34-16)27(23(30)22(18)29)8-7-26-9-11-32-12-10-26/h5-6,13,20,25,28H,4,7-12H2,1-3H3/b21-18-/t20-/m0/s1

Potential Energy
Epot(MMFF94)=99.4928 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.577 g/mol
• logS: -3.63758
• SlogP: 2.71914
• Reactive groups: 1

Topological Properties

• Globularity: 0.132309
• Sterimol/B1: 2.16495
• Sterimol/B2: 4.47621
• Sterimol/B3: 6.65548
• Sterimol/B4: 10.1799
• Sterimol/L: 18.2714

Surface and Volume Properties

• Accessible surface: 731.128
• Positive charged surface: 482.163
• Negative charged surface: 248.965
• Volume: 447.75
• Hydrophobic surface: 532.966
• Hydrophilic surface: 198.162

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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