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MMsINC code: MMs00717650

Type: Neutral
Formula: C₁₆H₁₉N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(OCCCC)cc1)c1ncccn1

InChI:

InChI=1/C16H19N3O2S/c1-2-3-11-21-14-7-5-13(6-8-14)19-15(20)12-22-16-17-9-4-10-18-16/h4-10H,2-3,11-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3393 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -5.00189	SlogP: 3.3863	Reactive groups: 0

Topological Properties
Globularity: 0.00983917	Sterimol/B1: 2.54712	Sterimol/B2: 2.91547	Sterimol/B3: 3.65591
Sterimol/B4: 3.96243	Sterimol/L: 22.283

Surface and Volume Properties
Accessible surface: 605.304	Positive charged surface: 416.785	Negative charged surface: 188.519	Volume: 305
Hydrophobic surface: 468.699	Hydrophilic surface: 136.605

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.