PUBCHEM-ZINC01470756

MMsINC code: MMs02810737

• Type: Neutral
• Formula: C₂₀H₂₂N₂O₄S
• SMILES: S(=O)(=O)(NC(=O)C1CCCCC1)c1ccc(NC(=O)c2ccccc2)cc1
• InChI: InChI=1/C20H22N2O4S/c23-19(15-7-3-1-4-8-15)21-17-11-13-18(14-12-17)27(25,26)22-20(24)16-9-5-2-6-10-16/h1,3-4,7-8,11-14,16H,2,5-6,9-10H2,(H,21,23)(H,22,24)

Potential Energy
Epot(MMFF94)=40.2437 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.472 g/mol
• logS: -5.63457
• SlogP: 3.3241
• Reactive groups: 0

Topological Properties

• Globularity: 0.0381975
• Sterimol/B1: 3.21591
• Sterimol/B2: 3.32666
• Sterimol/B3: 4.34768
• Sterimol/B4: 7.23912
• Sterimol/L: 19.7616

Surface and Volume Properties

• Accessible surface: 642.478
• Positive charged surface: 377.595
• Negative charged surface: 264.884
• Volume: 354.5
• Hydrophobic surface: 517.37
• Hydrophilic surface: 125.108

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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