ENAMINE-ZINC02622022

MMsINC code: MMs01256004

• Type: Neutral
• Formula: C₂₀H₂₄N₂O₃S
• SMILES: S(=O)(=O)(N(CC(=O)NC1CCCc2c1cccc2)C)c1ccc(cc1)C
• InChI: InChI=1/C20H24N2O3S/c1-15-10-12-17(13-11-15)26(24,25)22(2)14-20(23)21-19-9-5-7-16-6-3-4-8-18(16)19/h3-4,6,8,10-13,19H,5,7,9,14H2,1-2H3,(H,21,23)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=63.2722 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.489 g/mol
• logS: -4.61369
• SlogP: 2.90479
• Reactive groups: 0

Topological Properties

• Globularity: 0.140552
• Sterimol/B1: 2.15931
• Sterimol/B2: 2.53958
• Sterimol/B3: 5.75703
• Sterimol/B4: 9.53835
• Sterimol/L: 13.3801

Surface and Volume Properties

• Accessible surface: 584.666
• Positive charged surface: 374.007
• Negative charged surface: 210.659
• Volume: 354.125
• Hydrophobic surface: 497.023
• Hydrophilic surface: 87.643

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