ASINEX-ZINC04888380

MMsINC code: MMs00394927

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₃S
• SMILES: S(=O)(=O)(N1C2CC(NC(=O)c3ccccc3)CC1CCC2)c1ccccc1
• InChI: InChI=1/C21H24N2O3S/c24-21(16-8-3-1-4-9-16)22-17-14-18-10-7-11-19(15-17)23(18)27(25,26)20-12-5-2-6-13-20/h1-6,8-9,12-13,17-19H,7,10-11,14-15H2,(H,22,24)/t17-,18-,19+

Potential Energy
Epot(MMFF94)=62.7697 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.5 g/mol
• logS: -4.54544
• SlogP: 3.1908
• Reactive groups: 0

Topological Properties

• Globularity: 0.078388
• Sterimol/B1: 3.85369
• Sterimol/B2: 3.96742
• Sterimol/B3: 4.86948
• Sterimol/B4: 4.92892
• Sterimol/L: 19.2949

Surface and Volume Properties

• Accessible surface: 616.021
• Positive charged surface: 354.944
• Negative charged surface: 261.077
• Volume: 359
• Hydrophobic surface: 530.903
• Hydrophilic surface: 85.118

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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