MMsINC Database Search


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MMsINC code: MMs00146091

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S=C1NC(C(C(=O)Nc2ccc(cc2)C)=C(N1)C)c1ccccc1O

InChI:

InChI=1/C19H19N3O2S/c1-11-7-9-13(10-8-11)21-18(24)16-12(2)20-19(25)22-17(16)14-5-3-4-6-15(14)23/h3-10,17,23H,1-2H3,(H,21,24)(H2,20,22,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7819 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -5.43443	SlogP: 3.22762	Reactive groups: 0

Topological Properties
Globularity: 0.0979754	Sterimol/B1: 3.7469	Sterimol/B2: 4.30777	Sterimol/B3: 5.40147
Sterimol/B4: 6.25933	Sterimol/L: 16.5936

Surface and Volume Properties
Accessible surface: 576.225	Positive charged surface: 319.136	Negative charged surface: 257.09	Volume: 329
Hydrophobic surface: 406.689	Hydrophilic surface: 169.536

Pharmacophoric Properties
Hydrogen bond donors: 4	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.