ASINEX-ZINC05015798

MMsINC code: MMs00436066

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₃S
• SMILES: S(CC(=O)NC1CCCCC1C)C1=Nc2c(cccc2)C(=O)N1CCOC
• InChI: InChI=1/C20H27N3O3S/c1-14-7-3-5-9-16(14)21-18(24)13-27-20-22-17-10-6-4-8-15(17)19(25)23(20)11-12-26-2/h4,6,8,10,14,16H,3,5,7,9,11-13H2,1-2H3,(H,21,24)/t14-,16+/m1/s1

Potential Energy
Epot(MMFF94)=51.6354 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.52 g/mol
• logS: -5.12142
• SlogP: 3.2044
• Reactive groups: 0

Topological Properties

• Globularity: 0.0847458
• Sterimol/B1: 2.19905
• Sterimol/B2: 5.13269
• Sterimol/B3: 6.66121
• Sterimol/B4: 7.33968
• Sterimol/L: 16.4518

Surface and Volume Properties

• Accessible surface: 677.063
• Positive charged surface: 493.126
• Negative charged surface: 183.936
• Volume: 375.625
• Hydrophobic surface: 570.086
• Hydrophilic surface: 106.977

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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