ASINEX-ZINC00741740

MMsINC code: MMs00156385

• Type: Neutral
• Formula: C₂₂H₂₈N₂O₃S
• SMILES: S(=O)(=O)(NC(Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc(cc1)C
• InChI: InChI=1/C22H28N2O3S/c1-17-12-14-20(15-13-17)28(26,27)24-21(16-18-8-4-2-5-9-18)22(25)23-19-10-6-3-7-11-19/h2,4-5,8-9,12-15,19,21,24H,3,6-7,10-11,16H2,1H3,(H,23,25)/t21-/m1/s1

Potential Energy
Epot(MMFF94)=49.6109 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.543 g/mol
• logS: -5.16986
• SlogP: 3.33349
• Reactive groups: 0

Topological Properties

• Globularity: 0.115674
• Sterimol/B1: 2.3561
• Sterimol/B2: 3.5696
• Sterimol/B3: 6.42583
• Sterimol/B4: 7.65972
• Sterimol/L: 17.095

Surface and Volume Properties

• Accessible surface: 643.331
• Positive charged surface: 416.662
• Negative charged surface: 226.669
• Volume: 388
• Hydrophobic surface: 548.143
• Hydrophilic surface: 95.188

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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