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MMsINC code: MMs02593624

Type: Neutral
Formula: C₁₉H₁₄N₂O₃S

SMILES:

S1\C(=C/C=C/c2ccccc2)\C(=O)N=C1Nc1ccccc1C(O)=O

InChI:

InChI=1/C19H14N2O3S/c22-17-16(12-6-9-13-7-2-1-3-8-13)25-19(21-17)20-15-11-5-4-10-14(15)18(23)24/h1-12H,(H,23,24)(H,20,21,22)/b9-6+,16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9255 kcal/mol

Physical Properties
Molecular Weight: 350.398 g/mol	logS: -5.79796	SlogP: 4.0234	Reactive groups: 0

Topological Properties
Globularity: 0.00749576	Sterimol/B1: 2.49339	Sterimol/B2: 2.68423	Sterimol/B3: 3.90187
Sterimol/B4: 6.60941	Sterimol/L: 19.3297

Surface and Volume Properties
Accessible surface: 611.07	Positive charged surface: 302.003	Negative charged surface: 309.067	Volume: 318.875
Hydrophobic surface: 416.132	Hydrophilic surface: 194.938

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02593625
OTAVA-ZINC05373130