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MMsINC code: MMs01802827

Type: Ionized
Formula: C₁₈H₁₈NO₄S+

SMILES:

s1cccc1\C=C/1\Oc2c(ccc(O)c2C[NH+]2CCOCC2)C\1=O

InChI:

InChI=1/C18H17NO4S/c20-15-4-3-13-17(21)16(10-12-2-1-9-24-12)23-18(13)14(15)11-19-5-7-22-8-6-19/h1-4,9-10,20H,5-8,11H2/p+1/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1391 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -4.13175	SlogP: 1.7514	Reactive groups: 1

Topological Properties
Globularity: 0.0558279	Sterimol/B1: 3.58235	Sterimol/B2: 4.19554	Sterimol/B3: 4.23483
Sterimol/B4: 5.95881	Sterimol/L: 17.1931

Surface and Volume Properties
Accessible surface: 568.181	Positive charged surface: 369.914	Negative charged surface: 198.268	Volume: 314.875
Hydrophobic surface: 477.03	Hydrophilic surface: 91.151

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:

MMs01802826
IBS-ZINC02207036