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MMsINC code: MMs00358420

Type: Neutral
Formula: C₁₉H₁₅N₃OS

SMILES:

S1\C(=C/c2c3c(n(c2)Cc2ccccc2)cccc3)\C(=O)NC1=N

InChI:

InChI=1/C19H15N3OS/c20-19-21-18(23)17(24-19)10-14-12-22(11-13-6-2-1-3-7-13)16-9-5-4-8-15(14)16/h1-10,12H,11H2,(H2,20,21,23)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9185 kcal/mol

Physical Properties
Molecular Weight: 333.415 g/mol	logS: -5.24323	SlogP: 4.09467	Reactive groups: 0

Topological Properties
Globularity: 0.0873146	Sterimol/B1: 2.21793	Sterimol/B2: 2.93391	Sterimol/B3: 5.1027
Sterimol/B4: 9.32852	Sterimol/L: 14.7455

Surface and Volume Properties
Accessible surface: 562.542	Positive charged surface: 291.522	Negative charged surface: 265.855	Volume: 315
Hydrophobic surface: 371.168	Hydrophilic surface: 191.374

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