PUBCHEM-ZINC05885353

MMsINC code: MMs03428637

• Type: Neutral
• Formula: C₂₃H₃₀O₃S
• SMILES: S(C(CC(C)(C)C)C=1C(OC(=CC=1O)c1ccccc1)=O)C1CCCCC1
• InChI: InChI=1/C23H30O3S/c1-23(2,3)15-20(27-17-12-8-5-9-13-17)21-18(24)14-19(26-22(21)25)16-10-6-4-7-11-16/h4,6-7,10-11,14,17,20,24H,5,8-9,12-13,15H2,1-3H3/t20-/m1/s1

Potential Energy
Epot(MMFF94)=113.184 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.556 g/mol
• logS: -7.53418
• SlogP: 6.2671
• Reactive groups: 0

Topological Properties

• Globularity: 0.148345
• Sterimol/B1: 3.10854
• Sterimol/B2: 3.98824
• Sterimol/B3: 5.3262
• Sterimol/B4: 9.13329
• Sterimol/L: 16.1844

Surface and Volume Properties

• Accessible surface: 650.462
• Positive charged surface: 429.967
• Negative charged surface: 220.495
• Volume: 389.75
• Hydrophobic surface: 527.526
• Hydrophilic surface: 122.936

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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: 1
• Oprea's lead like rule: 1