MMsINC Database Search


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MMsINC code: MMs03188573

Type: Neutral
Formula: C₁₉H₂₄N₂O₂S

SMILES:

S=C(Nc1cc(OC)c(OC)cc1)NC(C)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H24N2O2S/c1-12-6-7-15(10-13(12)2)14(3)20-19(24)21-16-8-9-17(22-4)18(11-16)23-5/h6-11,14H,1-5H3,(H2,20,21,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.84 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -5.78854	SlogP: 4.46374	Reactive groups: 0

Topological Properties
Globularity: 0.0566073	Sterimol/B1: 3.42931	Sterimol/B2: 4.36097	Sterimol/B3: 4.62488
Sterimol/B4: 6.12379	Sterimol/L: 18.9292

Surface and Volume Properties
Accessible surface: 633.914	Positive charged surface: 433.542	Negative charged surface: 200.372	Volume: 342.625
Hydrophobic surface: 522.037	Hydrophilic surface: 111.877

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.