PUBCHEM-ZINC06458428

MMsINC code: MMs03744936

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=101.978 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: 0.155471
• Sterimol/B1: 2.25939
• Sterimol/B2: 4.6361
• Sterimol/B3: 5.30965
• Sterimol/B4: 10.1618
• Sterimol/L: 17.8475

Surface and Volume Properties

• Accessible surface: 721.772
• Positive charged surface: 494.9
• Negative charged surface: 226.872
• Volume: 444.375
• Hydrophobic surface: 514.583
• Hydrophilic surface: 207.189

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