MMsINC Database Search


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MMsINC code: MMs02566469

Type: Neutral
Formula: C₂₀H₁₇N₃OS

SMILES:

s1c2ncnc(Nc3ccc(OC)cc3)c2c(-c2ccccc2)c1C

InChI:

InChI=1/C20H17N3OS/c1-13-17(14-6-4-3-5-7-14)18-19(21-12-22-20(18)25-13)23-15-8-10-16(24-2)11-9-15/h3-12H,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1718 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -7.2744	SlogP: 5.41892	Reactive groups: 0

Topological Properties
Globularity: 0.0583053	Sterimol/B1: 3.32826	Sterimol/B2: 3.63879	Sterimol/B3: 6.14223
Sterimol/B4: 6.14981	Sterimol/L: 16.5806

Surface and Volume Properties
Accessible surface: 572.681	Positive charged surface: 355.84	Negative charged surface: 212.775	Volume: 329.5
Hydrophobic surface: 498.075	Hydrophilic surface: 74.606

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.