ASINEX-ZINC00885023

MMsINC code: MMs00207653

• Type: Neutral
• Formula: C₂₃H₃₀N₂O₅S
• SMILES: S(=O)(=O)(N(Cc1ccccc1)CC(=O)NC1CCCCC1)c1cc(OC)c(OC)cc1
• InChI: InChI=1/C23H30N2O5S/c1-29-21-14-13-20(15-22(21)30-2)31(27,28)25(16-18-9-5-3-6-10-18)17-23(26)24-19-11-7-4-8-12-19/h3,5-6,9-10,13-15,19H,4,7-8,11-12,16-17H2,1-2H3,(H,24,26)

Potential Energy
Epot(MMFF94)=82.773 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 446.568 g/mol
• logS: -4.81081
• SlogP: 3.61
• Reactive groups: 0

Topological Properties

• Globularity: 0.130148
• Sterimol/B1: 2.30673
• Sterimol/B2: 4.22451
• Sterimol/B3: 4.79482
• Sterimol/B4: 11.5577
• Sterimol/L: 16.3656

Surface and Volume Properties

• Accessible surface: 724.017
• Positive charged surface: 518.835
• Negative charged surface: 205.182
• Volume: 426.25
• Hydrophobic surface: 631.732
• Hydrophilic surface: 92.285

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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