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MMsINC code: MMs01808641

Type: Ionized
Formula: C₁₉H₂₀NO₄S+

SMILES:

s1ccc(C)c1\C=C/1\Oc2c(ccc(O)c2C[NH+]2CCOCC2)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/p+1/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3002 kcal/mol

Physical Properties
Molecular Weight: 358.438 g/mol	logS: -4.29222	SlogP: 2.05982	Reactive groups: 1

Topological Properties
Globularity: 0.0876666	Sterimol/B1: 2.41165	Sterimol/B2: 3.06805	Sterimol/B3: 6.1266
Sterimol/B4: 6.20891	Sterimol/L: 17.4034

Surface and Volume Properties
Accessible surface: 594.99	Positive charged surface: 398.653	Negative charged surface: 196.336	Volume: 331
Hydrophobic surface: 509.253	Hydrophilic surface: 85.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01808640
IBS-ZINC02226265