MMsINC Database Search


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MMsINC code: MMs00844232

Type: Neutral
Formula: C₂₀H₁₇N₃OS

SMILES:

s1c2nc(nc(Nc3ccc(Oc4ccccc4)cc3)c2cc1C)C

InChI:

InChI=1/C20H17N3OS/c1-13-12-18-19(21-14(2)22-20(18)25-13)23-15-8-10-17(11-9-15)24-16-6-4-3-5-7-16/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)=92.6014 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -6.57264	SlogP: 5.84404	Reactive groups: 0

Topological Properties
Globularity: 0.0361045	Sterimol/B1: 2.32793	Sterimol/B2: 2.8332	Sterimol/B3: 3.98268
Sterimol/B4: 8.75292	Sterimol/L: 18.3528

Surface and Volume Properties
Accessible surface: 619.716	Positive charged surface: 340.048	Negative charged surface: 273.861	Volume: 329.75
Hydrophobic surface: 564.974	Hydrophilic surface: 54.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.