MMsINC Database Search


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MMsINC code: MMs02609719

Type: Neutral
Formula: C₁₆H₂₀N₂OS

SMILES:

S(Cc1ccc(OC(C)C)cc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C16H20N2OS/c1-11(2)19-15-7-5-14(6-8-15)10-20-16-17-12(3)9-13(4)18-16/h5-9,11H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.424 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -5.01036	SlogP: 4.43934	Reactive groups: 0

Topological Properties
Globularity: 0.0445936	Sterimol/B1: 2.04691	Sterimol/B2: 3.24477	Sterimol/B3: 4.3931
Sterimol/B4: 7.20289	Sterimol/L: 17.8566

Surface and Volume Properties
Accessible surface: 577.393	Positive charged surface: 365.857	Negative charged surface: 211.536	Volume: 293
Hydrophobic surface: 469.134	Hydrophilic surface: 108.259

Pharmacophoric Properties
Hydrogen bond donors: 0	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.