ASINEX-ZINC01324820

MMsINC code: MMs00234761

• Type: Neutral
• Formula: C₁₉H₂₄N₂O₄S
• SMILES: S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(=O)NC1CCCCC1C
• InChI: InChI=1/C19H24N2O4S/c1-14-5-2-3-7-18(14)21-19(22)15-8-10-17(11-9-15)26(23,24)20-13-16-6-4-12-25-16/h4,6,8-12,14,18,20H,2-3,5,7,13H2,1H3,(H,21,22)/t14-,18+/m0/s1

Potential Energy
Epot(MMFF94)=28.528 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.477 g/mol
• logS: -4.56137
• SlogP: 3.333
• Reactive groups: 0

Topological Properties

• Globularity: 0.0830289
• Sterimol/B1: 2.5555
• Sterimol/B2: 4.09139
• Sterimol/B3: 5.3016
• Sterimol/B4: 6.03087
• Sterimol/L: 17.5586

Surface and Volume Properties

• Accessible surface: 633.958
• Positive charged surface: 360.875
• Negative charged surface: 273.083
• Volume: 350
• Hydrophobic surface: 486.638
• Hydrophilic surface: 147.32

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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