IFLAB-ZINC04569417

MMsINC code: MMs02059772

• Type: Neutral
• Formula: C₁₉H₂₁FN₂O₄S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)c1cc(F)ccc1)c1ccc(OC)cc1
• InChI: InChI=1/C19H21FN2O4S/c1-26-17-7-9-18(10-8-17)27(24,25)22-11-3-6-16(22)13-21-19(23)14-4-2-5-15(20)12-14/h2,4-5,7-10,12,16H,3,6,11,13H2,1H3,(H,21,23)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=66.2102 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.451 g/mol
• logS: -4.13665
• SlogP: 2.4174
• Reactive groups: 0

Topological Properties

• Globularity: 0.0966233
• Sterimol/B1: 3.2982
• Sterimol/B2: 3.77834
• Sterimol/B3: 5.29298
• Sterimol/B4: 5.33246
• Sterimol/L: 19.38

Surface and Volume Properties

• Accessible surface: 629.849
• Positive charged surface: 371.444
• Negative charged surface: 258.404
• Volume: 347.5
• Hydrophobic surface: 537.362
• Hydrophilic surface: 92.487

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1