MMsINC Database Search


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MMsINC code: MMs02148368

Type: Neutral
Formula: C₁₉H₁₇N₃O₂S

SMILES:

s1nnc(c1)-c1ccc(NC(=O)c2c3OC(Cc3ccc2)(C)C)cc1

InChI:

InChI=1/C19H17N3O2S/c1-19(2)10-13-4-3-5-15(17(13)24-19)18(23)20-14-8-6-12(7-9-14)16-11-25-22-21-16/h3-9,11H,10H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.8 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -5.33299	SlogP: 4.17087	Reactive groups: 0

Topological Properties
Globularity: 0.0413013	Sterimol/B1: 2.28321	Sterimol/B2: 2.55918	Sterimol/B3: 4.16257
Sterimol/B4: 8.39359	Sterimol/L: 17.5717

Surface and Volume Properties
Accessible surface: 596.387	Positive charged surface: 356.175	Negative charged surface: 240.211	Volume: 323.75
Hydrophobic surface: 479.594	Hydrophilic surface: 116.793

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.