ASINEX-ZINC04817648

MMsINC code: MMs00373878

• Type: Neutral
• Formula: C₁₉H₂₈N₂O₄S
• SMILES: S(=O)(=O)(NCC1OCCC1)c1ccc(cc1)C(=O)NC1CCCCC1C
• InChI: InChI=1/C19H28N2O4S/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/h8-11,14,16,18,20H,2-7,12-13H2,1H3,(H,21,22)/t14-,16+,18+/m1/s1

Potential Energy
Epot(MMFF94)=42.0383 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.509 g/mol
• logS: -3.73692
• SlogP: 2.4524
• Reactive groups: 0

Topological Properties

• Globularity: 0.0752915
• Sterimol/B1: 2.46335
• Sterimol/B2: 3.16219
• Sterimol/B3: 4.99181
• Sterimol/B4: 8.56127
• Sterimol/L: 17.3743

Surface and Volume Properties

• Accessible surface: 652.853
• Positive charged surface: 439.625
• Negative charged surface: 213.228
• Volume: 359.875
• Hydrophobic surface: 512.908
• Hydrophilic surface: 139.945

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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