ASINEX-ZINC01367800

MMsINC code: MMs00249685

• Type: Neutral
• Formula: C₂₁H₂₈N₂O₄S₂
• SMILES: S(=O)(=O)(N1CC(CCC1)c1ccccc1)c1ccc(S(=O)(=O)NC(CC)C)cc1
• InChI: InChI=1/C21H28N2O4S2/c1-3-17(2)22-28(24,25)20-11-13-21(14-12-20)29(26,27)23-15-7-10-19(16-23)18-8-5-4-6-9-18/h4-6,8-9,11-14,17,19,22H,3,7,10,15-16H2,1-2H3/t17-,19+/m0/s1

Potential Energy
Epot(MMFF94)=34.3858 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.597 g/mol
• logS: -4.24892
• SlogP: 3.3317
• Reactive groups: 0

Topological Properties

• Globularity: 0.0884975
• Sterimol/B1: 2.58847
• Sterimol/B2: 5.28372
• Sterimol/B3: 5.37262
• Sterimol/B4: 6.54513
• Sterimol/L: 18.209

Surface and Volume Properties

• Accessible surface: 669.33
• Positive charged surface: 394.831
• Negative charged surface: 274.498
• Volume: 403.625
• Hydrophobic surface: 499.969
• Hydrophilic surface: 169.361

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