CHEMDIV-ZINC04762590

MMsINC code: MMs00949287

• Type: Neutral
• Formula: C₂₆H₄₁FN₄O₂S
• SMILES: S(CCC(NC(=O)C1CCC(CC1)C)C(=O)NCCCN1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1/C26H41FN4O2S/c1-20-8-10-21(11-9-20)25(32)29-23(12-19-34-2)26(33)28-13-5-14-30-15-17-31(18-16-30)24-7-4-3-6-22(24)27/h3-4,6-7,20-21,23H,5,8-19H2,1-2H3,(H,28,33)(H,29,32)/t20-,21+,23-/m1/s1

Potential Energy
Epot(MMFF94)=154.47 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.704 g/mol
• logS: -5.7643
• SlogP: 3.5182
• Reactive groups: 0

Topological Properties

• Globularity: 0.0277035
• Sterimol/B1: 3.51682
• Sterimol/B2: 4.28188
• Sterimol/B3: 5.07935
• Sterimol/B4: 6.1941
• Sterimol/L: 23.9027

Surface and Volume Properties

• Accessible surface: 825.755
• Positive charged surface: 579.469
• Negative charged surface: 246.286
• Volume: 492.5
• Hydrophobic surface: 696.409
• Hydrophilic surface: 129.346

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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: 0