COMGENEX-ZINC04707855

MMsINC code: MMs01153281

• Type: Neutral
• Formula: C₂₀H₂₉FN₂O₂S
• SMILES: S1CC(N(C(=O)CCC)C1c1cc(F)ccc1)C(=O)NCCCCCC
• InChI: InChI=1/C20H29FN2O2S/c1-3-5-6-7-12-22-19(25)17-14-26-20(23(17)18(24)9-4-2)15-10-8-11-16(21)13-15/h8,10-11,13,17,20H,3-7,9,12,14H2,1-2H3,(H,22,25)/t17-,20-/m0/s1

Potential Energy
Epot(MMFF94)=63.2469 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.528 g/mol
• logS: -5.71301
• SlogP: 4.3604
• Reactive groups: 0

Topological Properties

• Globularity: 0.0750342
• Sterimol/B1: 4.12665
• Sterimol/B2: 5.29565
• Sterimol/B3: 5.5559
• Sterimol/B4: 6.07014
• Sterimol/L: 20.0874

Surface and Volume Properties

• Accessible surface: 691.039
• Positive charged surface: 467.599
• Negative charged surface: 223.441
• Volume: 375.875
• Hydrophobic surface: 557.946
• Hydrophilic surface: 133.093

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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