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MMsINC code: MMs02714960

Type: Ionized
Formula: C₁₉H₁₆N₃O₃S-

SMILES:

S(CC(=O)Nc1ccc(cc1C)C)c1nc(c2c(n1)cccc2)C(=O)[O-]

InChI:

InChI=1/C19H17N3O3S/c1-11-7-8-14(12(2)9-11)20-16(23)10-26-19-21-15-6-4-3-5-13(15)17(22-19)18(24)25/h3-9H,10H2,1-2H3,(H,20,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2982 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -6.77115	SlogP: 2.34094	Reactive groups: 0

Topological Properties
Globularity: 0.0194371	Sterimol/B1: 2.76978	Sterimol/B2: 3.78779	Sterimol/B3: 4.78739
Sterimol/B4: 5.01874	Sterimol/L: 19.3901

Surface and Volume Properties
Accessible surface: 632.627	Positive charged surface: 313.991	Negative charged surface: 312.646	Volume: 335.625
Hydrophobic surface: 447.161	Hydrophilic surface: 185.466

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02714959
PUBCHEM-ZINC00624728