PUBCHEM-ZINC00923751

MMsINC code: MMs02743181

• Type: Neutral
• Formula: C₂₃H₂₈N₂O₅S
• SMILES: S(=O)(=O)(N(CC(=O)NCc1ccccc1)C1CCCCC1)c1ccc(cc1)C(OC)=O
• InChI: InChI=1/C23H28N2O5S/c1-30-23(27)19-12-14-21(15-13-19)31(28,29)25(20-10-6-3-7-11-20)17-22(26)24-16-18-8-4-2-5-9-18/h2,4-5,8-9,12-15,20H,3,6-7,10-11,16-17H2,1H3,(H,24,26)

Potential Energy
Epot(MMFF94)=77.8805 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.552 g/mol
• logS: -5.09178
• SlogP: 3.3794
• Reactive groups: 0

Topological Properties

• Globularity: 0.0838662
• Sterimol/B1: 2.62793
• Sterimol/B2: 2.66805
• Sterimol/B3: 6.00916
• Sterimol/B4: 10.4468
• Sterimol/L: 19.2503

Surface and Volume Properties

• Accessible surface: 726.952
• Positive charged surface: 468.16
• Negative charged surface: 258.791
• Volume: 417.125
• Hydrophobic surface: 601.045
• Hydrophilic surface: 125.907

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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