MMsINC Database Search


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MMsINC code: MMs01484507

Type: Neutral
Formula: C₁₉H₂₀O₄S

SMILES:

S(C)c1cc(OC)c(cc1)C(OC(C(=O)c1ccc(cc1)C)C)=O

InChI:

InChI=1/C19H20O4S/c1-12-5-7-14(8-6-12)18(20)13(2)23-19(21)16-10-9-15(24-4)11-17(16)22-3/h5-11,13H,1-4H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2814 kcal/mol

Physical Properties
Molecular Weight: 344.431 g/mol	logS: -5.73877	SlogP: 4.15372	Reactive groups: 0

Topological Properties
Globularity: 0.0414843	Sterimol/B1: 2.23542	Sterimol/B2: 4.72452	Sterimol/B3: 5.23569
Sterimol/B4: 5.88284	Sterimol/L: 19.0378

Surface and Volume Properties
Accessible surface: 627.617	Positive charged surface: 370.466	Negative charged surface: 257.151	Volume: 330.875
Hydrophobic surface: 503.043	Hydrophilic surface: 124.574

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.