ASINEX-ZINC00780093

MMsINC code: MMs00160011

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₄S
• SMILES: S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)C1CCCCC1)c1ccccc1
• InChI: InChI=1/C23H26N2O4S/c1-29-20-12-13-22-17(15-20)14-18(23(26)24-22)16-25(19-8-4-2-5-9-19)30(27,28)21-10-6-3-7-11-21/h3,6-7,10-15,19H,2,4-5,8-9,16H2,1H3,(H,24,26)

Potential Energy
Epot(MMFF94)=92.7648 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.537 g/mol
• logS: -5.4542
• SlogP: 4.0543
• Reactive groups: 0

Topological Properties

• Globularity: 0.0646627
• Sterimol/B1: 2.86483
• Sterimol/B2: 4.62446
• Sterimol/B3: 5.21025
• Sterimol/B4: 5.85705
• Sterimol/L: 18.9853

Surface and Volume Properties

• Accessible surface: 653.496
• Positive charged surface: 421.078
• Negative charged surface: 232.417
• Volume: 394.875
• Hydrophobic surface: 547.053
• Hydrophilic surface: 106.443

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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