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MMsINC code: MMs03434171

Type: Ionized
Formula: C₁₉H₁₇N₂O₄S-

SMILES:

S=C(Nc1cc(ccc1C)C(=O)[O-])NC(=O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C19H18N2O4S/c1-12-3-7-14(18(23)24)11-16(12)20-19(26)21-17(22)10-6-13-4-8-15(25-2)9-5-13/h3-11H,1-2H3,(H,23,24)(H2,20,21,22,26)/p-1/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2355 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -5.76488	SlogP: 1.89352	Reactive groups: 0

Topological Properties
Globularity: 0.0728915	Sterimol/B1: 2.17985	Sterimol/B2: 2.44624	Sterimol/B3: 6.73376
Sterimol/B4: 7.2244	Sterimol/L: 19.3983

Surface and Volume Properties
Accessible surface: 656.235	Positive charged surface: 344.827	Negative charged surface: 311.408	Volume: 344.375
Hydrophobic surface: 435.262	Hydrophilic surface: 220.973

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03434170
PUBCHEM-ZINC05897259