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MMsINC code: MMs02733740

Type: Ionized
Formula: C₁₉H₁₆N₂O₃S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7067 kcal/mol

Physical Properties
Molecular Weight: 352.414 g/mol	logS: -5.1055	SlogP: 2.9677	Reactive groups: 0

Topological Properties
Globularity: 0.0706713	Sterimol/B1: 2.097	Sterimol/B2: 2.49141	Sterimol/B3: 4.84452
Sterimol/B4: 7.62319	Sterimol/L: 17.7914

Surface and Volume Properties
Accessible surface: 584.41	Positive charged surface: 293.986	Negative charged surface: 290.425	Volume: 325.5
Hydrophobic surface: 411.152	Hydrophilic surface: 173.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02733739
PUBCHEM-ZINC00728074