NCID-ZINC05706787

MMsINC code: MMs02487546

• Type: Neutral
• Formula: C₂₄H₂₇N₃O₅S
• SMILES: S(CCC(NC(OCc1ccccc1)=O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O)C
• InChI: InChI=1/C24H27N3O5S/c1-33-12-11-20(27-24(31)32-15-16-7-3-2-4-8-16)22(28)26-21(23(29)30)13-17-14-25-19-10-6-5-9-18(17)19/h2-10,14,20-21,25H,11-13,15H2,1H3,(H,26,28)(H,27,31)(H,29,30)/t20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=72.1302 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.562 g/mol
• logS: -5.08916
• SlogP: 3.59427
• Reactive groups: 0

Topological Properties

• Globularity: 0.1416
• Sterimol/B1: 2.53009
• Sterimol/B2: 3.47927
• Sterimol/B3: 7.10852
• Sterimol/B4: 11.0292
• Sterimol/L: 18.6209

Surface and Volume Properties

• Accessible surface: 779.999
• Positive charged surface: 456.714
• Negative charged surface: 320.386
• Volume: 438.125
• Hydrophobic surface: 541.548
• Hydrophilic surface: 238.451

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0