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MMsINC code: MMs02985106

Type: Ionized
Formula: C₁₉H₁₆N₃O₄S-

SMILES:

S=C1Nc2c(cccc2)C(=O)N1CCC(=O)NCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H17N3O4S/c23-16(20-11-12-5-7-13(8-6-12)18(25)26)9-10-22-17(24)14-3-1-2-4-15(14)21-19(22)27/h1-8H,9-11H2,(H,20,23)(H,21,27)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8144 kcal/mol

Physical Properties
Molecular Weight: 382.42 g/mol	logS: -5.11911	SlogP: 1.1756	Reactive groups: 0

Topological Properties
Globularity: 0.0780751	Sterimol/B1: 2.83969	Sterimol/B2: 3.02924	Sterimol/B3: 5.36482
Sterimol/B4: 6.81856	Sterimol/L: 19.1279

Surface and Volume Properties
Accessible surface: 637.625	Positive charged surface: 318.43	Negative charged surface: 319.195	Volume: 342.625
Hydrophobic surface: 378.026	Hydrophilic surface: 259.599

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:

MMs02985105
PUBCHEM-ZINC03043601