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MMsINC code: MMs02593625

Type: Ionized
Formula: C₁₉H₁₃N₂O₃S-

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)/p-1/b9-6+,16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8193 kcal/mol

Physical Properties
Molecular Weight: 349.39 g/mol	logS: -6.05841	SlogP: 2.6887	Reactive groups: 0

Topological Properties
Globularity: 0.0135605	Sterimol/B1: 3.01405	Sterimol/B2: 3.23718	Sterimol/B3: 4.11962
Sterimol/B4: 6.69661	Sterimol/L: 19.5698

Surface and Volume Properties
Accessible surface: 600.514	Positive charged surface: 278.057	Negative charged surface: 322.457	Volume: 319
Hydrophobic surface: 416.586	Hydrophilic surface: 183.928

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

MMs02593624
OTAVA-ZINC05373130