CHEMDIV-ZINC06919242

MMsINC code: MMs01062793

• Type: Neutral
• Formula: C₂₂H₃₁FN₂O₃S
• SMILES: S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(C(=O)NCCC=2CCCCC=2)c(F)cc1
• InChI: InChI=1/C22H31FN2O3S/c1-16-12-17(2)15-25(14-16)29(27,28)19-8-9-21(23)20(13-19)22(26)24-11-10-18-6-4-3-5-7-18/h6,8-9,13,16-17H,3-5,7,10-12,14-15H2,1-2H3,(H,24,26)/t16-,17+

Potential Energy
Epot(MMFF94)=43.426 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.565 g/mol
• logS: -4.86459
• SlogP: 4.1126
• Reactive groups: 0

Topological Properties

• Globularity: 0.0675873
• Sterimol/B1: 2.51993
• Sterimol/B2: 4.7389
• Sterimol/B3: 5.98792
• Sterimol/B4: 6.72088
• Sterimol/L: 18.9227

Surface and Volume Properties

• Accessible surface: 705.258
• Positive charged surface: 468.951
• Negative charged surface: 236.307
• Volume: 403
• Hydrophobic surface: 555.043
• Hydrophilic surface: 150.215

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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