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MMsINC code: MMs02733739

Type: Neutral
Formula: C₁₉H₁₇N₂O₃S+

SMILES:

s1cc([n+](CC=C)c1Nc1cc(C(O)=O)c(O)cc1)-c1ccccc1

InChI:

InChI=1/C19H16N2O3S/c1-2-10-21-16(13-6-4-3-5-7-13)12-25-19(21)20-14-8-9-17(22)15(11-14)18(23)24/h2-9,11-12H,1,10H2,(H2,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.476 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.84505	SlogP: 4.3024	Reactive groups: 0

Topological Properties
Globularity: 0.060937	Sterimol/B1: 2.097	Sterimol/B2: 2.44002	Sterimol/B3: 4.91975
Sterimol/B4: 7.7778	Sterimol/L: 17.6228

Surface and Volume Properties
Accessible surface: 583.81	Positive charged surface: 322.04	Negative charged surface: 261.771	Volume: 325.625
Hydrophobic surface: 382.685	Hydrophilic surface: 201.125

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs02733740
PUBCHEM-ZINC00728074