PUBCHEM-ZINC00666023

MMsINC code: MMs02723418

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₄S
• SMILES: S(=O)(=O)(NCc1ccccc1)c1ccc(cc1)CCC(=O)NCC1OCCC1
• InChI: InChI=1/C21H26N2O4S/c24-21(22-16-19-7-4-14-27-19)13-10-17-8-11-20(12-9-17)28(25,26)23-15-18-5-2-1-3-6-18/h1-3,5-6,8-9,11-12,19,23H,4,7,10,13-16H2,(H,22,24)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=35.5965 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.515 g/mol
• logS: -3.7753
• SlogP: 2.65927
• Reactive groups: 0

Topological Properties

• Globularity: 0.0272762
• Sterimol/B1: 2.902
• Sterimol/B2: 3.47762
• Sterimol/B3: 3.71347
• Sterimol/B4: 6.36793
• Sterimol/L: 23.7443

Surface and Volume Properties

• Accessible surface: 728.005
• Positive charged surface: 457.539
• Negative charged surface: 270.465
• Volume: 381.5
• Hydrophobic surface: 587.14
• Hydrophilic surface: 140.865

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 1