IFLAB-ZINC04569416

MMsINC code: MMs02059771

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=68.5374 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: 0.0660679
• Sterimol/B1: 2.45487
• Sterimol/B2: 2.50518
• Sterimol/B3: 5.57601
• Sterimol/B4: 9.31077
• Sterimol/L: 17.2945

Surface and Volume Properties

• Accessible surface: 627.372
• Positive charged surface: 378.979
• Negative charged surface: 248.393
• Volume: 350.625
• Hydrophobic surface: 529.264
• Hydrophilic surface: 98.108

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