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MMsINC code: MMs01808640

Type: Neutral
Formula: C₁₉H₁₉NO₄S

SMILES:

s1ccc(C)c1\C=C/1\Oc2c(ccc(O)c2CN2CCOCC2)C\1=O

InChI:

InChI=1/C19H19NO4S/c1-12-4-9-25-17(12)10-16-18(22)13-2-3-15(21)14(19(13)24-16)11-20-5-7-23-8-6-20/h2-4,9-10,21H,5-8,11H2,1H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.51 kcal/mol

Physical Properties
Molecular Weight: 357.43 g/mol	logS: -4.31661	SlogP: 3.47692	Reactive groups: 1

Topological Properties
Globularity: 0.0606861	Sterimol/B1: 2.29811	Sterimol/B2: 3.29569	Sterimol/B3: 3.83773
Sterimol/B4: 8.43518	Sterimol/L: 15.7003

Surface and Volume Properties
Accessible surface: 588.675	Positive charged surface: 389.958	Negative charged surface: 198.717	Volume: 325.125
Hydrophobic surface: 503.028	Hydrophilic surface: 85.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01808641
IBS-ZINC02226265