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MMsINC code: MMs01962640

Type: Neutral
Formula: C₁₉H₁₉NO₄S

SMILES:

s1cccc1\C=C/1\Oc2c(C\1=O)c(cc(O)c2CN1CCOCC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.952 kcal/mol

Physical Properties
Molecular Weight: 357.43 g/mol	logS: -4.63006	SlogP: 3.47692	Reactive groups: 1

Topological Properties
Globularity: 0.127328	Sterimol/B1: 2.16426	Sterimol/B2: 3.59356	Sterimol/B3: 4.01993
Sterimol/B4: 11.1708	Sterimol/L: 13.8225

Surface and Volume Properties
Accessible surface: 568.919	Positive charged surface: 375.229	Negative charged surface: 193.689	Volume: 327.125
Hydrophobic surface: 473.671	Hydrophilic surface: 95.248

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

MMs01962641
IBS-ZINC06662289