ASINEX-ZINC04875774

MMsINC code: MMs00392356

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₃S
• SMILES: s1cccc1C(=O)NCC(=O)N(CC(=O)NC1CCCC1)c1ccccc1CC
• InChI: InChI=1/C22H27N3O3S/c1-2-16-8-3-6-11-18(16)25(15-20(26)24-17-9-4-5-10-17)21(27)14-23-22(28)19-12-7-13-29-19/h3,6-8,11-13,17H,2,4-5,9-10,14-15H2,1H3,(H,23,28)(H,24,26)

Potential Energy
Epot(MMFF94)=101.215 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.542 g/mol
• logS: -5.0323
• SlogP: 3.13227
• Reactive groups: 0

Topological Properties

• Globularity: 0.10774
• Sterimol/B1: 2.54301
• Sterimol/B2: 3.74414
• Sterimol/B3: 7.06271
• Sterimol/B4: 9.31732
• Sterimol/L: 18.8439

Surface and Volume Properties

• Accessible surface: 703.39
• Positive charged surface: 420.744
• Negative charged surface: 282.646
• Volume: 398.625
• Hydrophobic surface: 585.855
• Hydrophilic surface: 117.535

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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