MMsINC Database Search


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MMsINC code: MMs01949867

Type: Neutral
Formula: C₂₀H₁₅N₃OS

SMILES:

S(CC(=O)c1ccc(cc1)-c1ccccc1)c1[nH]c2cccnc2n1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6256 kcal/mol

Physical Properties
Molecular Weight: 345.426 g/mol	logS: -7.93227	SlogP: 4.5999	Reactive groups: 0

Topological Properties
Globularity: 0.00143014	Sterimol/B1: 2.37383	Sterimol/B2: 2.37629	Sterimol/B3: 3.47511
Sterimol/B4: 6.63386	Sterimol/L: 20.2211

Surface and Volume Properties
Accessible surface: 608.379	Positive charged surface: 313.5	Negative charged surface: 283.808	Volume: 327.25
Hydrophobic surface: 462.836	Hydrophilic surface: 145.543

Pharmacophoric Properties
Hydrogen bond donors: 2	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.