PUBCHEM-ZINC01843740

MMsINC code: MMs02822766

• Type: Neutral
• Formula: C₁₆H₂₆O₃S
• SMILES: S(O)(=O)(=O)CCCCC(CCCCC)c1ccccc1
• InChI: InChI=1/C16H26O3S/c1-2-3-5-10-15(16-11-6-4-7-12-16)13-8-9-14-20(17,18)19/h4,6-7,11-12,15H,2-3,5,8-10,13-14H2,1H3,(H,17,18,19)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=23.3865 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 298.447 g/mol
• logS: -5.24877
• SlogP: 3.8429
• Reactive groups: 0

Topological Properties

• Globularity: 0.0685841
• Sterimol/B1: 3.04395
• Sterimol/B2: 3.72392
• Sterimol/B3: 3.82486
• Sterimol/B4: 7.71045
• Sterimol/L: 18.4206

Surface and Volume Properties

• Accessible surface: 586.245
• Positive charged surface: 380.344
• Negative charged surface: 205.901
• Volume: 299.75
• Hydrophobic surface: 437.756
• Hydrophilic surface: 148.489

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 1