MMsINC Database Search


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MMsINC code: MMs00838296

Type: Neutral
Formula: C₂₀H₁₅N₃OS

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCc1ncccc1

InChI:

InChI=1/C20H15N3OS/c24-20(22-13-14-6-3-4-10-21-14)16-12-18(19-9-5-11-25-19)23-17-8-2-1-7-15(16)17/h1-12H,13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7223 kcal/mol

Physical Properties
Molecular Weight: 345.426 g/mol	logS: -4.79996	SlogP: 4.5547	Reactive groups: 0

Topological Properties
Globularity: 0.037997	Sterimol/B1: 2.56218	Sterimol/B2: 3.56972	Sterimol/B3: 3.83286
Sterimol/B4: 11.1558	Sterimol/L: 15.5369

Surface and Volume Properties
Accessible surface: 604.93	Positive charged surface: 321.105	Negative charged surface: 278.289	Volume: 322.875
Hydrophobic surface: 533.618	Hydrophilic surface: 71.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.