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MMsINC code: MMs00315694

Type: Neutral
Formula: C₁₉H₁₇N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1nc(ccn1)C

InChI:

InChI=1/C19H17N3O2S/c1-14-11-12-20-19(21-14)25-13-18(23)22-15-7-9-17(10-8-15)24-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7274 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -6.00341	SlogP: 4.30812	Reactive groups: 0

Topological Properties
Globularity: 0.0357923	Sterimol/B1: 2.49472	Sterimol/B2: 3.60682	Sterimol/B3: 3.96422
Sterimol/B4: 5.79895	Sterimol/L: 21.0625

Surface and Volume Properties
Accessible surface: 632.639	Positive charged surface: 382.188	Negative charged surface: 250.451	Volume: 331.375
Hydrophobic surface: 527.528	Hydrophilic surface: 105.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.