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MMsINC code: MMs00484668

Type: Neutral
Formula: C₂₂H₂₀O₂S

SMILES:

S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CCC(O)=O

InChI:

InChI=1/C22H20O2S/c23-21(24)16-17-25-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.578 kcal/mol

Physical Properties
Molecular Weight: 348.466 g/mol	logS: -5.76388	SlogP: 5.4979	Reactive groups: 0

Topological Properties
Globularity: 0.433762	Sterimol/B1: 2.54923	Sterimol/B2: 3.12918	Sterimol/B3: 7.07993
Sterimol/B4: 9.32467	Sterimol/L: 14.9445

Surface and Volume Properties
Accessible surface: 584.044	Positive charged surface: 329.42	Negative charged surface: 254.624	Volume: 341.25
Hydrophobic surface: 471.11	Hydrophilic surface: 112.934

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00484669
BACHEM-ZINC04290271