PUBCHEM-ZINC03937838

MMsINC code: MMs03084879

• Type: Neutral
• Formula: C₂₆H₂₃ClF₄N₂O₆S
• SMILES: Clc1cc(C(=O)c2cc(cc(F)c2)C(F)(F)F)c(OCC(=O)Nc2ccc(OCCCS(=O)(=O)N)cc2C)cc1
• InChI: InChI=1/C26H23ClF4N2O6S/c1-15-9-20(38-7-2-8-40(32,36)37)4-5-22(15)33-24(34)14-39-23-6-3-18(27)13-21(23)25(35)16-10-17(26(29,30)31)12-19(28)11-16/h3-6,9-13H,2,7-8,14H2,1H3,(H,33,34)(H2,32,36,37)

Potential Energy
Epot(MMFF94)=121.819 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 602.989 g/mol
• logS: -8.20003
• SlogP: 5.42372
• Reactive groups: 0

Topological Properties

• Globularity: 0.0311223
• Sterimol/B1: 2.06818
• Sterimol/B2: 3.98027
• Sterimol/B3: 4.88455
• Sterimol/B4: 12.9574
• Sterimol/L: 23.1469

Surface and Volume Properties

• Accessible surface: 878.539
• Positive charged surface: 397.945
• Negative charged surface: 480.594
• Volume: 488.5
• Hydrophobic surface: 570.124
• Hydrophilic surface: 308.415

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0