PUBCHEM-ZINC06190597

MMsINC code: MMs03590827

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₅S
• SMILES: S(CCC(NC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccc(OC(C)C)cc1)C(O)=O)C
• InChI: InChI=1/C24H28N2O5S/c1-16(2)31-19-11-9-17(10-12-19)15-21(26-22(27)18-7-5-4-6-8-18)23(28)25-20(24(29)30)13-14-32-3/h4-12,15-16,20H,13-14H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)/b21-15-/t20-/m1/s1

Potential Energy
Epot(MMFF94)=144.05 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 456.563 g/mol
• logS: -5.93714
• SlogP: 3.5672
• Reactive groups: 0

Topological Properties

• Globularity: 0.154283
• Sterimol/B1: 3.44038
• Sterimol/B2: 4.57057
• Sterimol/B3: 6.93767
• Sterimol/B4: 8.80028
• Sterimol/L: 18.7131

Surface and Volume Properties

• Accessible surface: 779.601
• Positive charged surface: 451.479
• Negative charged surface: 328.121
• Volume: 435.75
• Hydrophobic surface: 568.192
• Hydrophilic surface: 211.409

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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