NCID-ZINC05766237

MMsINC code: MMs02496785

• Type: Neutral
• Formula: C₂₃H₂₉N₃O₅S
• SMILES: s1cc(nc1C(O)Cc1ccccc1)C=1OC(C)C(N=1)C(=O)NC(C(CC)C)C(OC)=O
• InChI: InChI=1/C23H29N3O5S/c1-5-13(2)18(23(29)30-4)25-20(28)19-14(3)31-21(26-19)16-12-32-22(24-16)17(27)11-15-9-7-6-8-10-15/h6-10,12-14,17-19,27H,5,11H2,1-4H3,(H,25,28)/t13-,14-,17+,18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=125.086 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 459.567 g/mol
• logS: -4.6189
• SlogP: 2.75247
• Reactive groups: 0

Topological Properties

• Globularity: 0.0303074
• Sterimol/B1: 2.16713
• Sterimol/B2: 2.50972
• Sterimol/B3: 5.46754
• Sterimol/B4: 6.74092
• Sterimol/L: 23.2982

Surface and Volume Properties

• Accessible surface: 775.129
• Positive charged surface: 481.677
• Negative charged surface: 293.452
• Volume: 432.25
• Hydrophobic surface: 592.715
• Hydrophilic surface: 182.414

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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