ASINEX-ZINC00794201

MMsINC code: MMs00166129

• Type: Neutral
• Formula: C₂₀H₂₈N₂O₅S
• SMILES: S(=O)(=O)(N1CCC(CC1)C)c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1
• InChI: InChI=1/C20H28N2O5S/c1-14-10-12-22(13-11-14)28(26,27)16-8-6-15(7-9-16)21-19(23)17-4-2-3-5-18(17)20(24)25/h6-9,14,17-18H,2-5,10-13H2,1H3,(H,21,23)(H,24,25)/t17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=48.3718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.519 g/mol
• logS: -3.86152
• SlogP: 2.9367
• Reactive groups: 0

Topological Properties

• Globularity: 0.0457318
• Sterimol/B1: 3.14622
• Sterimol/B2: 4.0886
• Sterimol/B3: 4.62296
• Sterimol/B4: 6.37861
• Sterimol/L: 19.682

Surface and Volume Properties

• Accessible surface: 666.564
• Positive charged surface: 451.251
• Negative charged surface: 215.314
• Volume: 374.25
• Hydrophobic surface: 488.682
• Hydrophilic surface: 177.882

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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