ASINEX-ZINC04895749

MMsINC code: MMs00397921

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₃S
• SMILES: S(=O)(CC(=O)Nc1cc(C)c(cc1)C)CC(=O)NCCCc1ccccc1
• InChI: InChI=1/C21H26N2O3S/c1-16-10-11-19(13-17(16)2)23-21(25)15-27(26)14-20(24)22-12-6-9-18-7-4-3-5-8-18/h3-5,7-8,10-11,13H,6,9,12,14-15H2,1-2H3,(H,22,24)(H,23,25)/t27-/m1/s1

Potential Energy
Epot(MMFF94)=88.4808 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.516 g/mol
• logS: -4.99917
• SlogP: 2.73961
• Reactive groups: 0

Topological Properties

• Globularity: 0.0149491
• Sterimol/B1: 2.81603
• Sterimol/B2: 3.25533
• Sterimol/B3: 3.98198
• Sterimol/B4: 5.24945
• Sterimol/L: 24.6367

Surface and Volume Properties

• Accessible surface: 728.324
• Positive charged surface: 468.787
• Negative charged surface: 259.537
• Volume: 379.25
• Hydrophobic surface: 609.737
• Hydrophilic surface: 118.587

Pharmacophoric Properties

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