CHEMDIV-ZINC00220673

MMsINC code: MMs00843398

• Type: Neutral
• Formula: C₁₆H₂₄N₂O₄S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NCc1cc(OC)ccc1)CC
• InChI: InChI=1/C16H24N2O4S/c1-3-23(20,21)18-9-5-7-14(12-18)16(19)17-11-13-6-4-8-15(10-13)22-2/h4,6,8,10,14H,3,5,7,9,11-12H2,1-2H3,(H,17,19)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=27.4769 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.444 g/mol
• logS: -2.1015
• SlogP: 1.6395
• Reactive groups: 0

Topological Properties

• Globularity: 0.0756784
• Sterimol/B1: 2.43114
• Sterimol/B2: 4.0852
• Sterimol/B3: 4.17886
• Sterimol/B4: 6.95847
• Sterimol/L: 17.3658

Surface and Volume Properties

• Accessible surface: 601.489
• Positive charged surface: 413.038
• Negative charged surface: 188.452
• Volume: 320.625
• Hydrophobic surface: 467.688
• Hydrophilic surface: 133.801

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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