ANALYTICONDISCOVERY-ZINC04147434

MMsINC code: MMs00029002

• Type: Neutral
• Formula: C₂₄H₂₅N₃O₇S
• SMILES: S=C(NC1C2OCC(OC(=O)Nc3ccc(cc3)C(=O)C)C2OC1)Nc1cc(ccc1)C(OC)=O
• InChI: InChI=1/C24H25N3O7S/c1-13(28)14-6-8-16(9-7-14)26-24(30)34-19-12-33-20-18(11-32-21(19)20)27-23(35)25-17-5-3-4-15(10-17)22(29)31-2/h3-10,18-21H,11-12H2,1-2H3,(H,26,30)(H2,25,27,35)/t18-,19+,20+,21+/m0/s1

Potential Energy
Epot(MMFF94)=169.311 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 499.544 g/mol
• logS: -5.99504
• SlogP: 2.7457
• Reactive groups: 0

Topological Properties

• Globularity: 0.0172533
• Sterimol/B1: 3.14159
• Sterimol/B2: 3.80348
• Sterimol/B3: 4.30721
• Sterimol/B4: 6.63213
• Sterimol/L: 25.5729

Surface and Volume Properties

• Accessible surface: 807.002
• Positive charged surface: 533.775
• Negative charged surface: 273.227
• Volume: 442.125
• Hydrophobic surface: 568.565
• Hydrophilic surface: 238.437

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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: 0