MMsINC Database Search


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MMsINC code: MMs02712407

Type: Neutral
Formula: C₁₇H₁₉N₃O₂S

SMILES:

S=C(Nc1ccc(cc1)C(OCC)=O)Nc1nc(cc(c1)C)C

InChI:

InChI=1/C17H19N3O2S/c1-4-22-16(21)13-5-7-14(8-6-13)19-17(23)20-15-10-11(2)9-12(3)18-15/h5-10H,4H2,1-3H3,(H2,18,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.428 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -5.01806	SlogP: 3.68404	Reactive groups: 0

Topological Properties
Globularity: 0.0216796	Sterimol/B1: 2.52515	Sterimol/B2: 3.99459	Sterimol/B3: 4.1851
Sterimol/B4: 5.00807	Sterimol/L: 20.2393

Surface and Volume Properties
Accessible surface: 611.708	Positive charged surface: 391.224	Negative charged surface: 220.484	Volume: 315
Hydrophobic surface: 459.197	Hydrophilic surface: 152.511

Pharmacophoric Properties
Hydrogen bond donors: 2	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.