PUBCHEM-ZINC04544705

MMsINC code: MMs03131735

• Type: Neutral
• Formula: C₂₂H₃₃N₃O₅S
• SMILES: S(CCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(OC)=O)C
• InChI: InChI=1/C22H33N3O5S/c1-15(2)12-18(24-20(27)17(23-14-26)10-11-31-4)21(28)25-19(22(29)30-3)13-16-8-6-5-7-9-16/h5-9,14-15,17-19H,10-13H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)/t17-,18+,19-/m1/s1

Potential Energy
Epot(MMFF94)=115.625 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 451.588 g/mol
• logS: -4.99514
• SlogP: 1.28547
• Reactive groups: 0

Topological Properties

• Globularity: 0.132286
• Sterimol/B1: 2.42533
• Sterimol/B2: 3.65278
• Sterimol/B3: 7.27513
• Sterimol/B4: 9.25318
• Sterimol/L: 17.6201

Surface and Volume Properties

• Accessible surface: 746.202
• Positive charged surface: 498.407
• Negative charged surface: 247.795
• Volume: 438.375
• Hydrophobic surface: 524.682
• Hydrophilic surface: 221.52

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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