MMsINC Database Search


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MMsINC code: MMs00855186

Type: Neutral
Formula: C₁₉H₂₀N₂S

SMILES:

S(Cc1ccc(cc1)C)c1nc(c2cc(C)c(cc2n1)C)C

InChI:

InChI=1/C19H20N2S/c1-12-5-7-16(8-6-12)11-22-19-20-15(4)17-9-13(2)14(3)10-18(17)21-19/h5-10H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5762 kcal/mol

Physical Properties
Molecular Weight: 308.449 g/mol	logS: -7.26061	SlogP: 5.42218	Reactive groups: 0

Topological Properties
Globularity: 0.0303062	Sterimol/B1: 3.6178	Sterimol/B2: 3.61812	Sterimol/B3: 3.97565
Sterimol/B4: 5.48966	Sterimol/L: 18.6841

Surface and Volume Properties
Accessible surface: 594.388	Positive charged surface: 347.279	Negative charged surface: 241.544	Volume: 316.75
Hydrophobic surface: 522.646	Hydrophilic surface: 71.742

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.