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MMsINC code: MMs01332117

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(OCC)cc1)c1ncnc2c1cccc2

InChI:

InChI=1/C18H17N3O2S/c1-2-23-14-9-7-13(8-10-14)21-17(22)11-24-18-15-5-3-4-6-16(15)19-12-20-18/h3-10,12H,2,11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4936 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -5.8411	SlogP: 3.7593	Reactive groups: 0

Topological Properties
Globularity: 0.00972755	Sterimol/B1: 2.68368	Sterimol/B2: 3.05154	Sterimol/B3: 3.93316
Sterimol/B4: 5.79653	Sterimol/L: 21.1213

Surface and Volume Properties
Accessible surface: 610.494	Positive charged surface: 386.049	Negative charged surface: 219.039	Volume: 318
Hydrophobic surface: 443.896	Hydrophilic surface: 166.598

Pharmacophoric Properties
Hydrogen bond donors: 1	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.