MMsINC Database Search


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MMsINC code: MMs00852539

Type: Neutral
Formula: C₂₀H₂₀O₃S

SMILES:

s1cccc1C=1CC(C(C(OCC)=O)C(=O)C=1)c1ccccc1C

InChI:

InChI=1/C20H20O3S/c1-3-23-20(22)19-16(15-8-5-4-7-13(15)2)11-14(12-17(19)21)18-9-6-10-24-18/h4-10,12,16,19H,3,11H2,1-2H3/t16-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2734 kcal/mol

Physical Properties
Molecular Weight: 340.443 g/mol	logS: -4.71234	SlogP: 4.37582	Reactive groups: 1

Topological Properties
Globularity: 0.110798	Sterimol/B1: 2.26097	Sterimol/B2: 2.55107	Sterimol/B3: 5.01104
Sterimol/B4: 8.74009	Sterimol/L: 14.9791

Surface and Volume Properties
Accessible surface: 566.676	Positive charged surface: 308.667	Negative charged surface: 258.009	Volume: 324.25
Hydrophobic surface: 481.288	Hydrophilic surface: 85.388

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.