ASINEX-ZINC00922879

MMsINC code: MMs00222043

• Type: Neutral
• Formula: C₂₀H₂₆N₂O₄S₂
• SMILES: S(=O)(=O)(NC1CCCCC1)c1ccc(S(=O)(=O)N(Cc2ccccc2)C)cc1
• InChI: InChI=1/C20H26N2O4S2/c1-22(16-17-8-4-2-5-9-17)28(25,26)20-14-12-19(13-15-20)27(23,24)21-18-10-6-3-7-11-18/h2,4-5,8-9,12-15,18,21H,3,6-7,10-11,16H2,1H3

Potential Energy
Epot(MMFF94)=25.8036 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.57 g/mol
• logS: -4.37546
• SlogP: 3.3847
• Reactive groups: 0

Topological Properties

• Globularity: 0.072963
• Sterimol/B1: 2.32509
• Sterimol/B2: 3.43543
• Sterimol/B3: 5.8419
• Sterimol/B4: 6.55125
• Sterimol/L: 19.3099

Surface and Volume Properties

• Accessible surface: 660.747
• Positive charged surface: 403.401
• Negative charged surface: 257.345
• Volume: 381.5
• Hydrophobic surface: 533.377
• Hydrophilic surface: 127.37

Pharmacophoric Properties

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