PUBCHEM-ZINC00800047

MMsINC code: MMs02738445

• Type: Neutral
• Formula: C₂₂H₂₈N₂O₃S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NC1CCCCC1)c1cc2c(cc1)cccc2
• InChI: InChI=1/C22H28N2O3S/c25-22(23-20-10-2-1-3-11-20)19-9-6-14-24(16-19)28(26,27)21-13-12-17-7-4-5-8-18(17)15-21/h4-5,7-8,12-13,15,19-20H,1-3,6,9-11,14,16H2,(H,23,25)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=40.6147 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.543 g/mol
• logS: -5.12889
• SlogP: 3.6894
• Reactive groups: 0

Topological Properties

• Globularity: 0.0518583
• Sterimol/B1: 3.09476
• Sterimol/B2: 3.19757
• Sterimol/B3: 5.06482
• Sterimol/B4: 8.21489
• Sterimol/L: 18.7899

Surface and Volume Properties

• Accessible surface: 671.981
• Positive charged surface: 426.333
• Negative charged surface: 234.576
• Volume: 381.5
• Hydrophobic surface: 586.641
• Hydrophilic surface: 85.34

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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