COMGENEX-ZINC04979447

MMsINC code: MMs01172527

• Type: Neutral
• Formula: C₂₂H₃₄FN₃O₂S
• SMILES: S1CC(N(C(=O)CC)C1c1cc(F)ccc1)C(=O)NC(CCCN(CC)CC)C
• InChI: InChI=1/C22H34FN3O2S/c1-5-20(27)26-19(15-29-22(26)17-11-8-12-18(23)14-17)21(28)24-16(4)10-9-13-25(6-2)7-3/h8,11-12,14,16,19,22H,5-7,9-10,13,15H2,1-4H3,(H,24,28)/t16-,19+,22+/m0/s1

Potential Energy
Epot(MMFF94)=86.5449 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.597 g/mol
• logS: -4.40621
• SlogP: 3.9005
• Reactive groups: 0

Topological Properties

• Globularity: 0.123905
• Sterimol/B1: 2.07859
• Sterimol/B2: 4.74924
• Sterimol/B3: 7.07308
• Sterimol/B4: 7.58038
• Sterimol/L: 18.0141

Surface and Volume Properties

• Accessible surface: 734.413
• Positive charged surface: 493.076
• Negative charged surface: 241.337
• Volume: 424
• Hydrophobic surface: 574.098
• Hydrophilic surface: 160.315

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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