PUBCHEM-ZINC03874489

MMsINC code: MMs03082410

• Type: Neutral
• Formula: C₃₂H₄₅N₃O₄S
• SMILES: S(CC(NC(=O)c1cccc(O)c1C)C(O)CN1CC2C(CC1C(=O)NC(C)(C)C)CCCC2)c1ccccc1
• InChI: InChI=1/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29-/m1/s1

Potential Energy
Epot(MMFF94)=176.769 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 567.795 g/mol
• logS: -7.39436
• SlogP: 4.74762
• Reactive groups: 0

Topological Properties

• Globularity: 0.0922994
• Sterimol/B1: 2.06952
• Sterimol/B2: 4.51267
• Sterimol/B3: 6.24168
• Sterimol/B4: 9.90943
• Sterimol/L: 18.7381

Surface and Volume Properties

• Accessible surface: 864.189
• Positive charged surface: 602.252
• Negative charged surface: 261.938
• Volume: 561.875
• Hydrophobic surface: 720.944
• Hydrophilic surface: 143.245

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 1
• Oprea's lead like rule: 0