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MMsINC code: MMs00236595

Type: Neutral
Formula: C₁₉H₁₆N₄O₂S

SMILES:

S(CC(=O)NCc1occc1)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H16N4O2S/c24-17(21-11-13-5-4-10-25-13)12-26-19-14(6-3-9-20-19)18-22-15-7-1-2-8-16(15)23-18/h1-10H,11-12H2,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7666 kcal/mol

Physical Properties
Molecular Weight: 364.429 g/mol	logS: -6.2568	SlogP: 3.8928	Reactive groups: 0

Topological Properties
Globularity: 0.0145252	Sterimol/B1: 3.02728	Sterimol/B2: 3.2978	Sterimol/B3: 3.46158
Sterimol/B4: 9.4836	Sterimol/L: 19.1107

Surface and Volume Properties
Accessible surface: 641.395	Positive charged surface: 379.279	Negative charged surface: 262.116	Volume: 335.125
Hydrophobic surface: 518.056	Hydrophilic surface: 123.339

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: no related molecules available.