ASINEX-ZINC00921016

MMsINC code: MMs00221058

• Type: Neutral
• Formula: C₂₂H₂₈N₂O₄S₂
• SMILES: S(=O)(=O)(N1CCC(CC1)C)c1ccc(S(=O)(=O)NC2CCCc3c2cccc3)cc1
• InChI: InChI=1/C22H28N2O4S2/c1-17-13-15-24(16-14-17)30(27,28)20-11-9-19(10-12-20)29(25,26)23-22-8-4-6-18-5-2-3-7-21(18)22/h2-3,5,7,9-12,17,22-23H,4,6,8,13-16H2,1H3/t22-/m0/s1

Potential Energy
Epot(MMFF94)=28.1898 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 448.608 g/mol
• logS: -5.07455
• SlogP: 3.55857
• Reactive groups: 0

Topological Properties

• Globularity: 0.0858793
• Sterimol/B1: 3.13868
• Sterimol/B2: 4.08418
• Sterimol/B3: 5.3132
• Sterimol/B4: 6.9442
• Sterimol/L: 17.3802

Surface and Volume Properties

• Accessible surface: 673.021
• Positive charged surface: 411.772
• Negative charged surface: 261.249
• Volume: 409
• Hydrophobic surface: 520.806
• Hydrophilic surface: 152.215

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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