ASINEX-ZINC01325792

MMsINC code: MMs00235185

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₄S₂
• SMILES: S(=O)(=O)(NC1CCCC1)c1ccc(S(=O)(=O)NC2CCCc3c2cccc3)cc1
• InChI: InChI=1/C21H26N2O4S2/c24-28(25,22-17-8-2-3-9-17)18-12-14-19(15-13-18)29(26,27)23-21-11-5-7-16-6-1-4-10-20(16)21/h1,4,6,10,12-15,17,21-23H,2-3,5,7-9,11H2/t21-/m0/s1

Potential Energy
Epot(MMFF94)=17.4385 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.581 g/mol
• logS: -4.68552
• SlogP: 3.35887
• Reactive groups: 0

Topological Properties

• Globularity: 0.0953517
• Sterimol/B1: 2.41794
• Sterimol/B2: 3.30001
• Sterimol/B3: 6.07405
• Sterimol/B4: 7.37167
• Sterimol/L: 17.4957

Surface and Volume Properties

• Accessible surface: 670.984
• Positive charged surface: 395.621
• Negative charged surface: 275.363
• Volume: 387.875
• Hydrophobic surface: 524.698
• Hydrophilic surface: 146.286

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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