CHEMDIV-ZINC01774441

MMsINC code: MMs00868011

• Type: Neutral
• Formula: C₂₈H₂₉N₃O₅S
• SMILES: S(=O)(=O)(NC(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)c1ccc(cc1)C
• InChI: InChI=1/C28H29N3O5S/c1-19-12-14-22(15-13-19)37(34,35)31-25(16-20-8-4-3-5-9-20)27(32)30-26(28(33)36-2)17-21-18-29-24-11-7-6-10-23(21)24/h3-15,18,25-26,29,31H,16-17H2,1-2H3,(H,30,32)/t25-,26+/m1/s1

Potential Energy
Epot(MMFF94)=97.8782 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 519.622 g/mol
• logS: -6.22616
• SlogP: 3.26636
• Reactive groups: 0

Topological Properties

• Globularity: 0.137887
• Sterimol/B1: 2.48341
• Sterimol/B2: 5.87643
• Sterimol/B3: 7.19032
• Sterimol/B4: 7.86471
• Sterimol/L: 16.2842

Surface and Volume Properties

• Accessible surface: 746.855
• Positive charged surface: 464.655
• Negative charged surface: 279.218
• Volume: 486.125
• Hydrophobic surface: 585.327
• Hydrophilic surface: 161.528

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 1
• Oprea's lead like rule: 1