MMsINC Database Search


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MMsINC code: MMs02243327

Type: Neutral
Formula: C₁₇H₂₀N₂S

SMILES:

S=C(Nc1ccccc1CC)Nc1ccccc1CC

InChI:

InChI=1/C17H20N2S/c1-3-13-9-5-7-11-15(13)18-17(20)19-16-12-8-6-10-14(16)4-2/h5-12H,3-4H2,1-2H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.787 kcal/mol

Physical Properties
Molecular Weight: 284.427 g/mol	logS: -5.82007	SlogP: 4.62024	Reactive groups: 0

Topological Properties
Globularity: 0.0848834	Sterimol/B1: 2.36145	Sterimol/B2: 3.0819	Sterimol/B3: 3.85068
Sterimol/B4: 7.05798	Sterimol/L: 14.3057

Surface and Volume Properties
Accessible surface: 538.796	Positive charged surface: 316.752	Negative charged surface: 222.044	Volume: 293.25
Hydrophobic surface: 441.256	Hydrophilic surface: 97.54

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.